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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_alpha1_zn2p2o7 _database_code_depnum_ccdc_archive 'CCDC 1001705' _audit_update_record '2012-06-04 # Formatted by publCIF' _iucr_compatibility_tag ACTA95 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2014 _journal_volume 70 _journal_issue 3 _journal_page_first 539 _journal_page_last 554 _journal_paper_doi https://doi.org/10.1107/s205252061401049x _publ_contact_author_name 'Stoger, Berthold' _publ_contact_author_address ; Vienna University of Technology, Institute of Chemical Technologies and Analytics Getreidemarkt 9/164-SC 1060 Vienna Austria ; _publ_contact_author_email bstoeger@mail.tuwien.ac.at _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;The \a <-> \b phase transitions of Zn~2~P~2~O~7~ revisited: existence of an additional intermediate phase with an incommensurately modulated structure ; _publ_section_title_footnote ? loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Stoger, Berthold' '? # footnote' ; Vienna University of Technology, Institute of Chemical Technologies and Analytics Getreidemarkt 9/164-SC 1060 Vienna Austria ; 'Weil, Matthias' '? # footnote' ; Vienna University of Technology, Institute of Chemical Technologies and Analytics Getreidemarkt 9/164-SC 1060 Vienna Austria ; 'Dusek, Michal' '? # footnote' ; Department of Structure Analysis Institute of Physics of the Academy of Sciences of the Czech Republic Na Slovance 2 18221 Praha 8 Czech Republic ; _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt I2/c _space_group_name_Hall '-I 2yc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z+1/2 8 x+1/2,-y+1/2,z _cell_length_a 20.1131(13) _cell_length_b 8.2769(6) _cell_length_c 9.109(3) _cell_angle_alpha 90 _cell_angle_beta 106.338(16) _cell_angle_gamma 90 _cell_volume 1455.2(5) _cell_formula_units_Z 12 _cell_measurement_reflns_used 9829 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 35.0 _cell_measurement_temperature 350 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 4.1709 _exptl_crystal_F_000 1752 _exptl_absorpt_coefficient_mu 10.528 _exptl_crystal_description 'triangular fragment' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.03 _exptl_crystal_colour 'clear colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.022 _exptl_absorpt_correction_T_max 0.73 _diffrn_ambient_temperature 350 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 46498 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 35.03 _diffrn_reflns_theta_full 35.03 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _diffrn_reflns_av_unetI/netI 0.0122 _reflns_number_total 3215 _reflns_number_gt 2822 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0159 _refine_ls_wR_factor_gt 0.0222 _refine_ls_R_factor_all 0.0198 _refine_ls_wR_factor_ref 0.0229 _refine_ls_goodness_of_fit_ref 1.47 _refine_ls_goodness_of_fit_gt 1.53 _refine_ls_number_reflns 3215 _refine_ls_number_parameters 151 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0024 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 0.82 _refine_diff_density_min -0.87 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 4210(70) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.318103(6) 0.189033(13) 0.023504(13) Uani 0.00927(4) 8 1 d ? ? ? Zn2 Zn 0.512812(6) -0.311694(13) 0.477093(13) Uani 0.00847(4) 8 1 d ? ? ? Zn3 Zn 0.336359(5) -0.183166(14) -0.001330(12) Uani 0.00808(4) 8 1 d ? ? ? P1 P 0.433584(11) 0.01883(3) 0.29562(3) Uani 0.00537(6) 8 1 d ? ? ? P2 P 0.261362(11) 0.48226(3) -0.20166(3) Uani 0.00510(6) 8 1 d ? ? ? P3 P 0.398295(12) 0.49306(3) -0.28479(3) Uani 0.00592(6) 8 1 d ? ? ? O31 O 0.44822(4) -0.13908(9) 0.37880(9) Uani 0.0138(2) 8 1 d ? ? ? O32 O 0.41750(4) 0.15581(9) 0.39221(8) Uani 0.00823(18) 8 1 d ? ? ? O33 O 0.26469(4) 0.64249(9) -0.11770(8) Uani 0.00883(18) 8 1 d ? ? ? O34 O 0.24690(4) 0.34051(8) -0.10924(8) Uani 0.00868(18) 8 1 d ? ? ? O35 O 0.38337(4) 0.64524(9) -0.37560(9) Uani 0.0165(2) 8 1 d ? ? ? O36 O 0.40633(4) 0.34861(9) -0.38204(8) Uani 0.00815(18) 8 1 d ? ? ? O21 O 0.5 0.08403(13) 0.25 Uani 0.0134(3) 4 1 d ? ? ? O22 O 0.33546(4) 0.44334(10) -0.21952(9) Uani 0.0158(2) 8 1 d ? ? ? O11 O 0.37651(4) 0.00583(8) 0.14465(8) Uani 0.00797(17) 8 1 d ? ? ? O12 O 0.21052(4) 0.49030(8) -0.36065(7) Uani 0.00839(17) 8 1 d ? ? ? O13 O 0.45958(4) 0.50579(8) -0.14125(7) Uani 0.00795(17) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 Zn 0.01028(6) 0.00581(6) 0.00959(6) 0.00013(3) -0.00070(4) -0.00005(3) Zn2 Zn 0.00869(6) 0.00575(6) 0.00966(6) -0.00011(3) 0.00044(4) -0.00010(3) Zn3 Zn 0.00808(6) 0.00605(6) 0.00953(6) 0.00048(3) 0.00154(5) 0.00005(3) P1 P 0.00512(9) 0.00516(9) 0.00538(9) 0.00050(7) 0.00075(8) -0.00052(7) P2 P 0.00533(9) 0.00520(9) 0.00475(9) 0.00028(7) 0.00140(7) -0.00006(7) P3 P 0.00591(9) 0.00550(9) 0.00550(9) 0.00145(7) 0.00022(7) -0.00097(7) O31 O 0.0176(3) 0.0076(3) 0.0130(3) 0.0036(3) -0.0010(3) 0.0031(3) O32 O 0.0097(3) 0.0072(3) 0.0084(3) -0.0011(2) 0.0035(2) -0.0031(2) O33 O 0.0102(3) 0.0066(3) 0.0100(3) -0.0018(2) 0.0034(2) -0.0035(2) O34 O 0.0107(3) 0.0068(3) 0.0087(3) 0.0014(2) 0.0031(2) 0.0031(2) O35 O 0.0221(4) 0.0082(3) 0.0140(3) 0.0043(3) -0.0033(3) 0.0022(3) O36 O 0.0086(3) 0.0075(3) 0.0088(3) -0.0010(2) 0.0032(2) -0.0040(2) O21 O 0.0073(4) 0.0164(5) 0.0184(5) 0 0.0065(4) 0 O22 O 0.0089(3) 0.0228(4) 0.0179(3) 0.0017(3) 0.0071(3) -0.0019(3) O11 O 0.0085(3) 0.0071(3) 0.0063(3) 0.0005(2) -0.0014(2) -0.0007(2) O12 O 0.0109(3) 0.0073(3) 0.0052(3) 0.0012(2) -0.0007(2) 0.0000(2) O13 O 0.0080(3) 0.0076(3) 0.0065(3) 0.0008(2) -0.0010(2) -0.0012(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 O33 ? 6_545 2.1123(9) ? Zn1 O34 ? ? 2.0275(9) ? Zn1 O35 ? 4_565 1.9419(8) ? Zn1 O11 ? ? 2.0416(8) ? Zn1 O12 ? 7_554 2.0627(10) ? Zn2 O31 ? ? 1.9688(8) ? Zn2 O32 ? 3_656 2.0268(9) ? Zn2 O36 ? 3_655 2.0688(9) ? Zn2 O13 ? 2_645 2.0879(10) ? Zn2 O13 ? 4_555 2.0591(8) ? Zn3 O32 ? 4_554 2.1321(9) ? Zn3 O33 ? 1_545 2.1034(8) ? Zn3 O34 ? 6_545 2.1923(9) ? Zn3 O36 ? 4_555 2.0436(8) ? Zn3 O11 ? ? 2.0648(9) ? Zn3 O12 ? 7_554 2.0860(9) ? P1 O31 ? ? 1.4979(8) ? P1 O32 ? ? 1.5245(9) ? P1 O21 ? ? 1.6002(5) ? P1 O11 ? ? 1.5272(11) ? P2 O33 ? ? 1.5230(8) ? P2 O34 ? ? 1.5191(8) ? P2 O22 ? ? 1.5773(9) ? P2 O12 ? ? 1.5213(11) ? P3 O35 ? ? 1.4904(9) ? P3 O36 ? ? 1.5235(9) ? P3 O22 ? ? 1.5945(9) ? P3 O13 ? ? 1.5276(10) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Zn3 Zn1 O33 ? ? 6_545 88.38(2) ? Zn3 Zn1 O34 ? ? ? 130.20(2) ? Zn3 Zn1 O35 ? ? 4_565 130.88(2) ? Zn3 Zn1 O11 ? ? ? 40.87(2) ? Zn3 Zn1 O12 ? ? 7_554 41.55(2) ? O33 Zn1 O34 6_545 ? ? 81.36(3) ? O33 Zn1 O35 6_545 ? 4_565 116.22(4) ? O33 Zn1 O11 6_545 ? ? 92.55(3) ? O33 Zn1 O12 6_545 ? 7_554 93.92(3) ? O34 Zn1 O35 ? ? 4_565 96.63(3) ? O34 Zn1 O11 ? ? ? 169.80(3) ? O34 Zn1 O12 ? ? 7_554 90.49(3) ? O35 Zn1 O11 4_565 ? ? 93.39(3) ? O35 Zn1 O12 4_565 ? 7_554 149.71(4) ? O11 Zn1 O12 ? ? 7_554 81.72(3) ? O31 Zn2 O32 ? ? 3_656 93.67(3) ? O31 Zn2 O36 ? ? 3_655 114.37(4) ? O31 Zn2 O13 ? ? 2_645 149.23(4) ? O31 Zn2 O13 ? ? 4_555 98.55(3) ? O32 Zn2 O36 3_656 ? 3_655 81.07(3) ? O32 Zn2 O13 3_656 ? 2_645 92.25(3) ? O32 Zn2 O13 3_656 ? 4_555 167.42(3) ? O36 Zn2 O13 3_655 ? 2_645 96.37(3) ? O36 Zn2 O13 3_655 ? 4_555 91.14(3) ? O13 Zn2 O13 2_645 ? 4_555 78.74(3) ? Zn1 Zn3 O32 ? ? 4_554 92.80(2) ? Zn1 Zn3 O33 ? ? 1_545 129.52(2) ? Zn1 Zn3 O34 ? ? 6_545 75.972(18) ? Zn1 Zn3 O36 ? ? 4_555 134.51(2) ? Zn1 Zn3 O11 ? ? ? 40.315(19) ? Zn1 Zn3 O12 ? ? 7_554 40.99(2) ? O32 Zn3 O33 4_554 ? 1_545 110.33(3) ? O32 Zn3 O34 4_554 ? 6_545 168.77(3) ? O32 Zn3 O36 4_554 ? 4_555 79.18(3) ? O32 Zn3 O11 4_554 ? ? 90.10(3) ? O32 Zn3 O12 4_554 ? 7_554 85.33(3) ? O33 Zn3 O34 1_545 ? 6_545 77.83(3) ? O33 Zn3 O36 1_545 ? 4_555 94.59(3) ? O33 Zn3 O11 1_545 ? ? 158.87(3) ? O33 Zn3 O12 1_545 ? 7_554 95.27(3) ? O34 Zn3 O36 6_545 ? 4_555 108.45(3) ? O34 Zn3 O11 6_545 ? ? 81.22(3) ? O34 Zn3 O12 6_545 ? 7_554 86.23(3) ? O36 Zn3 O11 4_555 ? ? 94.54(3) ? O36 Zn3 O12 4_555 ? 7_554 163.79(3) ? O11 Zn3 O12 ? ? 7_554 80.62(3) ? O31 P1 O32 ? ? ? 113.60(5) ? O31 P1 O21 ? ? ? 111.47(5) ? O31 P1 O11 ? ? ? 112.64(4) ? O32 P1 O21 ? ? ? 103.13(5) ? O32 P1 O11 ? ? ? 110.14(4) ? O21 P1 O11 ? ? ? 105.12(4) ? O33 P2 O34 ? ? ? 112.49(5) ? O33 P2 O22 ? ? ? 108.68(4) ? O33 P2 O12 ? ? ? 111.27(4) ? O34 P2 O22 ? ? ? 103.49(4) ? O34 P2 O12 ? ? ? 112.28(4) ? O22 P2 O12 ? ? ? 108.20(5) ? O35 P3 O36 ? ? ? 112.22(5) ? O35 P3 O22 ? ? ? 111.60(5) ? O35 P3 O13 ? ? ? 113.88(4) ? O36 P3 O22 ? ? ? 103.84(4) ? O36 P3 O13 ? ? ? 111.09(4) ? O22 P3 O13 ? ? ? 103.42(5) ? Zn2 O31 P1 ? ? ? 150.91(6) ? Zn2 O32 Zn3 3_656 ? 4_555 99.01(4) ? Zn2 O32 P1 3_656 ? ? 126.05(5) ? Zn3 O32 P1 4_555 ? ? 130.94(4) ? Zn1 O33 Zn3 6_555 ? 1_565 100.19(3) ? Zn1 O33 P2 6_555 ? ? 115.75(4) ? Zn3 O33 P2 1_565 ? ? 141.04(5) ? Zn1 O34 Zn3 ? ? 6_555 99.98(3) ? Zn1 O34 P2 ? ? ? 126.50(5) ? Zn3 O34 P2 6_555 ? ? 127.86(4) ? Zn1 O35 P3 4_564 ? ? 149.70(6) ? Zn2 O36 Zn3 3_655 ? 4_554 100.56(3) ? Zn2 O36 P3 3_655 ? ? 125.72(4) ? Zn3 O36 P3 4_554 ? ? 131.70(5) ? P1 O21 P1 ? ? 2_655 140.58(7) ? P2 O22 P3 ? ? ? 148.95(6) ? Zn1 O11 Zn3 ? ? ? 98.82(3) ? Zn1 O11 P1 ? ? ? 127.36(4) ? Zn3 O11 P1 ? ? ? 133.79(4) ? Zn1 O12 Zn3 7_554 ? 7_554 97.46(3) ? Zn1 O12 P2 7_554 ? ? 129.06(4) ? Zn3 O12 P2 7_554 ? ? 132.54(4) ? Zn2 O13 Zn2 2_665 ? 4_554 101.26(3) ? Zn2 O13 P3 2_665 ? ? 130.61(4) ? Zn2 O13 P3 4_554 ? ? 124.74(4) ? data_alpha2_zn2p2o7_400 _database_code_depnum_ccdc_archive 'CCDC 1001706' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6082(2) _cell_length_b 8.2821(3) _cell_length_c 4.5238(2) _cell_angle_alpha 90 _cell_angle_beta 105.4390(17) _cell_angle_gamma 90 _cell_volume 238.652(16) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.332680 0.000000 0.407590 _cell_formula_units_Z 2 _cell_measurement_reflns_used 6552 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 45.2 _cell_measurement_temperature 400 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2388 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.7 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 400 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13480 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 50.28 _diffrn_reflns_theta_full 43.64 _diffrn_measured_fraction_theta_max 0.78 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_unetI/netI 0.0299 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5020 _reflns_number_gt 2280 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_gt 0.0356 _refine_ls_R_factor_all 0.0609 _refine_ls_wR_factor_ref 0.0397 _refine_ls_goodness_of_fit_ref 1.24 _refine_ls_goodness_of_fit_gt 1.68 _refine_ls_number_reflns 5020 _refine_ls_number_parameters 146 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0169 _refine_ls_shift/su_mean 0.0034 _refine_diff_density_max 0.90 _refine_diff_density_min -0.83 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 1840(80) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18921(3) 1 Uani 0.01797(6) 4 1 d ? ? ? P P 0.78961(3) 0 0.59052(4) Uani 0.00896(4) 4 1 d ? ? ? O1 O 0.62199(8) 0 0.28617(12) Uani 0.01031(11) 4 1 d ? ? ? O2 O 1 -0.0528(10) 0.5 Uani 0.0240(10) 4 0.234(6) d ? ? ? O2' O 1 -0.011(3) 0.5 Uani 0.068(6) 4 0.266(6) d ? ? ? O3 O 0.78239(9) -0.15146(6) 0.77458(11) Uani 0.01910(12) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02176(12) 0.00790(5) 0.01688(11) 0 -0.00773(6) 0 P P 0.00772(6) 0.01115(7) 0.00709(7) 0 0.00037(5) 0 O1 O 0.01022(17) 0.01108(17) 0.00771(17) 0 -0.00095(13) 0 O2 O 0.0090(10) 0.035(2) 0.0299(13) 0 0.0086(9) 0 O2' O 0.0090(13) 0.151(17) 0.047(2) 0 0.0122(14) 0 O3 O 0.0298(2) 0.01099(15) 0.01290(16) 0.00574(14) -0.00059(15) 0.00268(12) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 -0.00002(4) 0 0 -0.00051(4) 0 -0.00009(3) 0 0.00091(8) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00443(3) -0.00700(3) Pz1 0 0 Px2 -0.00066(7) -0.00087(6) Py2 0 0 Pz2 0.00104(9) 0.00143(10) O1x1 0 0 O1y1 -0.00248(6) 0.00502(6) O1z1 0 0 O1x2 0.00069(16) -0.00018(17) O1y2 0 0 O1z2 0.0000(2) -0.0001(2) O3x1 0.00726(9) -0.01796(9) O3y1 -0.00021(5) -0.00421(5) O3z1 0.00349(11) 0.00495(10) O3x2 0.00134(13) -0.00274(13) O3y2 0.00009(10) -0.00059(10) O3z2 0.00002(16) 0.00089(18) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.01665(11) Zn y 1 0 Zn z 1 -0.01698(17) Zn x 2 0 Zn y 2 -0.001381(19) Zn z 2 0 Zn x 3 0.00019(11) Zn y 3 0 Zn z 3 0.00132(18) Zn x 4 0 Zn y 4 -0.00005(3) Zn z 4 0 Zn x 5 0.00612(13) Zn y 5 0 Zn z 5 -0.0077(2) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.0038(10) O2 y 1 0 O2 z 1 -0.0240(17) O2 x 2 0 O2 y 2 0.0137(14) O2 z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00214(6) -0.00169(6) PU131 0 0 PU231 -0.00142(6) 0.00071(5) PU112 0.00018(17) -0.00117(18) PU222 0.0019(2) -0.00122(19) PU332 0.00007(18) -0.00033(18) PU122 0 0 PU132 -0.00025(16) 0.00021(16) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.00090(17) -0.00077(16) O1U131 0 0 O1U231 0.00035(15) 0.00032(15) O2'U111 0 -0.006(4) O2'U221 0 -0.11(2) O2'U331 0 -0.001(8) O2'U121 0.006(3) 0 O2'U131 0 0.005(4) O2'U231 -0.038(4) 0 O3U111 0.0173(3) -0.0043(3) O3U221 0.00046(15) -0.00051(15) O3U331 0.00068(17) -0.00075(18) O3U121 0.00291(17) -0.00174(17) O3U131 -0.00441(19) 0.00213(18) O3U231 -0.00115(13) 0.00010(13) O3U112 0.0060(5) -0.0014(5) O3U222 0.0003(4) 0.0010(4) O3U332 -0.0013(4) 0.0002(3) O3U122 0.0010(3) 0.0000(3) O3U132 -0.0031(4) 0.0011(4) O3U232 -0.0012(3) -0.0006(3) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0070(2) Zn C112 1 0.00058(7) 0 Zn C113 1 0 0.00561(18) Zn C122 1 0 -0.00037(4) Zn C123 1 -0.00001(7) 0 Zn C133 1 0 -0.0054(3) Zn C222 1 0.00013(3) 0 Zn C223 1 0 0.00032(5) Zn C233 1 -0.00041(14) 0 Zn C333 1 0 0.0096(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0590(11) 2.0157(12) 2.0878(14) ? Zn O1 ? 2_6565 2.0590(11) 2.0161(12) 2.0893(14) ? Zn O3 ? 5_4555 2.0192(16) 1.9550(17) 2.0858(18) ? Zn O3 ? 6_6575 2.0193(16) 1.9561(17) 2.0884(18) ? Zn O3 ? 3_6575 2.372(2) 2.178(2) 2.762(2) ? Zn O3 ? 4_5555 2.375(2) 2.178(2) 2.765(2) ? P O1 ? ? 1.5207(11) 1.5191(11) 1.5222(11) ? P O2 ? ? 1.602(5) 1.558(3) 1.624(3) ? P O2 ? 3_7565 1.601(5) 1.558(3) 1.624(3) ? P O2' ? ? 1.5541(17) 1.5405(10) 1.569(3) ? P O2' ? 3_7565 1.5541(16) 1.5405(10) 1.569(3) ? P O3 ? ? 1.5165(14) 1.5069(14) 1.5262(14) ? P O3 ? 4_5555 1.5165(14) 1.5069(14) 1.5262(14) ? O2 O2' ? ? 0.35(3) 0.26(3) 0.40(3) ? O2 O2' ? 3_7565 0.54(3) 0.44(3) 0.59(3) ? O2' O2' ? 3_7565 0.19(4) 0.19(4) 0.19(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.52(4) 79.71(4) 81.37(4) ? O1 Zn O3 1_5565 ? 5_4555 157.50(9) 142.27(11) 169.17(9) ? O1 Zn O3 1_5565 ? 6_6575 94.12(6) 91.25(7) 95.71(5) ? O1 Zn O3 1_5565 ? 3_6575 81.42(6) 74.25(7) 88.88(8) ? O1 Zn O3 1_5565 ? 4_5555 87.04(6) 79.51(7) 92.10(7) ? O1 Zn O3 2_6565 ? 5_4555 94.10(6) 91.32(7) 95.71(5) ? O1 Zn O3 2_6565 ? 6_6575 157.39(9) 142.02(11) 168.96(9) ? O1 Zn O3 2_6565 ? 3_6575 87.12(6) 79.60(7) 92.17(7) ? O1 Zn O3 2_6565 ? 4_5555 81.34(6) 74.14(7) 88.76(8) ? O3 Zn O3 5_4555 ? 6_6575 98.16(5) 97.18(5) 99.77(5) ? O3 Zn O3 5_4555 ? 3_6575 76.61(7) 68.03(7) 82.44(8) ? O3 Zn O3 5_4555 ? 4_5555 113.84(8) 107.48(9) 124.79(9) ? O3 Zn O3 6_6575 ? 3_6575 113.89(8) 107.68(9) 124.98(9) ? O3 Zn O3 6_6575 ? 4_5555 76.56(7) 67.89(7) 82.28(8) ? O3 Zn O3 3_6575 ? 4_5555 164.83(5) 163.20(5) 166.39(5) ? O1 P O2 ? ? ? 104.3(3) 100.8(2) 107.5(3) ? O1 P O2 ? ? 3_7565 104.4(3) 100.8(2) 107.5(3) ? O1 P O2' ? ? ? 104.35(7) 103.54(7) 105.22(6) ? O1 P O2' ? ? 3_7565 104.35(7) 103.54(7) 105.22(6) ? O1 P O3 ? ? ? 112.02(6) 111.66(6) 112.66(6) ? O1 P O3 ? ? 4_5555 112.03(6) 111.66(6) 112.66(6) ? O2 P O2' ? ? ? 12.6(10) 8.9(10) 14.4(10) ? O2 P O2' ? ? 3_7565 19.5(10) 15.6(10) 21.4(10) ? O2 P O3 ? ? ? 98.5(4) 96.3(5) 99.4(3) ? O2 P O3 ? ? 4_5555 117.0(3) 115.9(5) 120.0(4) ? O2 P O2' 3_7565 ? ? 19.4(10) 15.6(10) 21.4(10) ? O2 P O2' 3_7565 ? 3_7565 12.5(10) 8.9(10) 14.4(10) ? O2 P O3 3_7565 ? ? 116.9(3) 115.9(5) 120.0(4) ? O2 P O3 3_7565 ? 4_5555 98.5(4) 96.3(5) 99.4(3) ? O2' P O2' ? ? 3_7565 7.0(13) 6.9(13) 7.0(13) ? O2' P O3 ? ? ? 104.8(8) 97.6(8) 112.2(8) ? O2' P O3 ? ? 4_5555 110.9(8) 103.7(8) 118.2(8) ? O2' P O3 3_7565 ? ? 110.9(8) 103.7(8) 118.2(8) ? O2' P O3 3_7565 ? 4_5555 104.9(8) 97.6(8) 112.2(8) ? O3 P O3 ? ? 4_5555 112.10(8) 111.92(8) 112.27(8) ? Zn O1 Zn 1_5545 ? 3_6565 99.40(7) 98.02(7) 100.38(7) ? Zn O1 P 1_5545 ? ? 129.67(4) 127.46(4) 131.73(4) ? Zn O1 P 3_6565 ? ? 129.66(4) 127.46(4) 131.73(4) ? P O2 P ? ? 2_7565 151.0(8) 148.9(6) 155.2(10) ? P O2 O2' ? ? ? 75.5(8) 70.4(6) 84.7(11) ? P O2 O2' ? ? 3_7565 75.5(6) 73.0(4) 82.0(7) ? P O2 O2' 2_7565 ? ? 75.6(8) 70.5(6) 84.9(11) ? P O2 O2' 2_7565 ? 3_7565 75.5(6) 73.0(4) 82.2(7) ? O2' O2 O2' ? ? 3_7565 3.6(9) 0.0(5) 10(3) ? P O2' P ? ? 2_7565 173.0(19) 168.3(18) 177.8(19) ? P O2' O2 ? ? ? 92.0(15) 85.8(16) 101(2) ? P O2' O2 ? ? 3_7565 85.0(12) 81.8(12) 91.4(15) ? P O2' O2' ? ? 3_7565 86.5(9) 84.0(9) 89.0(9) ? P O2' O2 2_7565 ? ? 91.9(15) 85.6(16) 100(2) ? P O2' O2 2_7565 ? 3_7565 85.1(12) 81.8(12) 91.2(15) ? P O2' O2' 2_7565 ? 3_7565 86.5(9) 84.0(9) 89.0(9) ? O2 O2' O2' ? ? 3_7565 170.5(12) 156(3) 179.8(11) ? O2 O2' O2' 3_7565 ? 3_7565 6.1(6) 0.1(7) 13.7(9) ? Zn O3 Zn 5_5455 ? 3_6575 103.31(8) 97.79(9) 112.35(8) ? Zn O3 P 5_5455 ? ? 134.34(11) 125.93(11) 141.43(10) ? Zn O3 P 3_6575 ? ? 119.28(8) 113.93(8) 124.37(9) ? data_alpha2_zn2p2o7_405 _database_code_depnum_ccdc_archive 'CCDC 1001707' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6053(2) _cell_length_b 8.2821(2) _cell_length_c 4.52430(10) _cell_angle_alpha 90 _cell_angle_beta 105.4163(14) _cell_angle_gamma 90 _cell_volume 238.600(11) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.33153(12) 0.000000 0.40487(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6325 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 45.2 _cell_measurement_temperature 405 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2398 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.702 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 405 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13503 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 45.28 _diffrn_reflns_theta_full 45.28 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_unetI/netI 0.0315 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5038 _reflns_number_gt 2245 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0242 _refine_ls_wR_factor_gt 0.0327 _refine_ls_R_factor_all 0.0633 _refine_ls_wR_factor_ref 0.0380 _refine_ls_goodness_of_fit_ref 1.18 _refine_ls_goodness_of_fit_gt 1.55 _refine_ls_number_reflns 5038 _refine_ls_number_parameters 146 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0366 _refine_ls_shift/su_mean 0.0051 _refine_diff_density_max 0.96 _refine_diff_density_min -0.76 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2180(80) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18950(2) 1 Uani 0.01805(6) 4 1 d ? ? ? P P 0.78950(3) 0 0.59053(4) Uani 0.00889(4) 4 1 d ? ? ? O1 O 0.62167(8) 0 0.28594(12) Uani 0.01034(10) 4 1 d ? ? ? O2 O 1 -0.0566(7) 0.5 Uani 0.0181(9) 4 0.208(3) d ? ? ? O2' O 1 -0.0202(8) 0.5 Uani 0.0332(18) 4 0.292(3) d ? ? ? O3 O 0.78233(8) -0.15128(5) 0.77488(10) Uani 0.01919(11) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02193(11) 0.00802(5) 0.01689(11) 0 -0.00762(5) 0 P P 0.00760(6) 0.01115(7) 0.00713(7) 0 0.00055(5) 0 O1 O 0.01032(16) 0.01113(17) 0.00783(16) 0 -0.00064(13) 0 O2 O 0.0067(8) 0.022(2) 0.0268(12) 0 0.0063(8) 0 O2' O 0.0110(7) 0.043(5) 0.0494(17) 0 0.0150(9) 0 O3 O 0.0301(2) 0.01076(14) 0.01322(16) 0.00600(14) -0.00024(15) 0.00261(12) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00010(4) 0 0 -0.00049(4) 0 0.00009(3) 0 0.00123(8) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00421(2) -0.00665(2) Pz1 0 0 Px2 -0.00077(7) -0.00087(6) Py2 0 0 Pz2 0.00070(10) 0.00150(10) O1x1 0 0 O1y1 -0.00231(5) 0.00475(5) O1z1 0 0 O1x2 0.00050(16) 0.00040(17) O1y2 0 0 O1z2 0.0001(3) 0.0003(3) O3x1 0.00703(9) -0.01691(8) O3y1 -0.00016(4) -0.00397(4) O3z1 0.00329(9) 0.00482(9) O3x2 0.00083(13) -0.00229(14) O3y2 0.00025(10) -0.00090(11) O3z2 -0.00030(17) 0.0008(2) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.01596(11) Zn y 1 0 Zn z 1 -0.01662(17) Zn x 2 0 Zn y 2 -0.001366(18) Zn z 2 0 Zn x 3 0.00013(11) Zn y 3 0 Zn z 3 0.00183(19) Zn x 4 0 Zn y 4 -0.00018(3) Zn z 4 0 Zn x 5 0.00597(13) Zn y 5 0 Zn z 5 -0.0080(2) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.0051(10) O2 y 1 0 O2 z 1 -0.0323(19) O2 x 2 0 O2 y 2 0.0120(11) O2 z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00188(6) -0.00157(5) PU131 0 0 PU231 -0.00128(5) 0.00070(5) PU112 0.00034(17) -0.00110(17) PU222 0.0019(2) -0.00133(19) PU332 0.00019(18) 0.00069(18) PU122 0 0 PU132 0.00002(15) 0.00119(15) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.00068(15) -0.00063(15) O1U131 0 0 O1U231 0.00025(14) 0.00065(14) O2'U111 0 0.002(2) O2'U221 0 -0.025(3) O2'U331 0 -0.002(4) O2'U121 0.0048(18) 0 O2'U131 0 0.006(2) O2'U231 -0.013(2) 0 O3U111 0.0165(3) -0.0038(2) O3U221 0.00034(14) -0.00042(14) O3U331 0.00058(16) -0.00084(16) O3U121 0.00271(17) -0.00145(16) O3U131 -0.00435(18) 0.00227(16) O3U231 -0.00103(12) 0.00022(12) O3U112 0.0069(5) -0.0020(4) O3U222 0.0003(4) 0.0010(4) O3U332 -0.0008(4) 0.0005(4) O3U122 0.0015(3) 0.0005(3) O3U132 -0.0020(4) 0.0015(4) O3U232 -0.0015(3) -0.0005(3) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0064(2) Zn C112 1 0.00054(7) 0 Zn C113 1 0 0.00561(17) Zn C122 1 0 -0.00032(3) Zn C123 1 -0.00003(7) 0 Zn C133 1 0 -0.0049(3) Zn C222 1 0.00006(3) 0 Zn C223 1 0 0.00024(4) Zn C233 1 -0.00053(14) 0 Zn C333 1 0 0.0075(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0595(11) 2.0109(12) 2.0888(14) ? Zn O1 ? 2_6565 2.0601(11) 2.0130(12) 2.0951(14) ? Zn O3 ? 5_4555 2.0179(16) 1.9573(17) 2.0763(18) ? Zn O3 ? 6_6575 2.0187(16) 1.9607(17) 2.0856(18) ? P O1 ? ? 1.5223(12) 1.5194(12) 1.5252(12) ? P O2 ? ? 1.611(5) 1.558(3) 1.646(3) ? P O2 ? 3_7565 1.610(5) 1.558(3) 1.646(3) ? P O2' ? ? 1.5602(9) 1.5449(8) 1.5777(11) ? P O2' ? 3_7565 1.5602(9) 1.5449(8) 1.5777(11) ? P O3 ? ? 1.5157(14) 1.5038(14) 1.5254(14) ? P O3 ? 4_5555 1.5157(14) 1.5038(14) 1.5254(14) ? O2 O2' ? ? 0.313(10) 0.248(11) 0.351(9) ? O2 O2' ? 3_7565 0.642(11) 0.558(13) 0.686(9) ? O2' O2' ? 3_7565 0.335(10) 0.335(10) 0.335(10) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.38(4) 79.58(4) 81.15(4) ? O1 Zn O3 1_5565 ? 5_4555 157.50(9) 142.77(11) 169.05(9) ? O1 Zn O3 1_5565 ? 6_6575 94.19(6) 91.60(7) 95.66(6) ? O1 Zn O3 2_6565 ? 5_4555 94.18(6) 91.86(7) 95.66(6) ? O1 Zn O3 2_6565 ? 6_6575 157.22(9) 141.73(11) 168.24(9) ? O3 Zn O3 5_4555 ? 6_6575 98.19(5) 97.28(5) 99.73(5) ? O1 P O2 ? ? ? 104.3(3) 99.7(3) 108.8(3) ? O1 P O2 ? ? 3_7565 104.4(3) 99.7(3) 108.8(3) ? O1 P O2' ? ? ? 104.31(6) 103.53(6) 105.16(6) ? O1 P O2' ? ? 3_7565 104.31(6) 103.53(6) 105.16(6) ? O1 P O3 ? ? ? 112.09(6) 111.81(6) 112.67(6) ? O1 P O3 ? ? 4_5555 112.10(6) 111.81(6) 112.67(6) ? O2 P O2' ? ? ? 11.1(4) 8.4(4) 12.5(3) ? O2 P O2' ? ? 3_7565 23.2(4) 19.9(4) 24.9(3) ? O2 P O3 ? ? ? 97.3(3) 94.1(4) 98.3(2) ? O2 P O3 ? ? 4_5555 118.1(3) 116.7(3) 121.7(3) ? O2 P O2' 3_7565 ? ? 23.2(4) 19.9(4) 24.9(3) ? O2 P O2' 3_7565 ? 3_7565 11.1(4) 8.4(4) 12.5(3) ? O2 P O3 3_7565 ? ? 118.0(3) 116.7(3) 121.7(3) ? O2 P O3 3_7565 ? 4_5555 97.3(3) 94.1(4) 98.3(2) ? O2' P O2' ? ? 3_7565 12.3(4) 12.2(4) 12.4(4) ? O2' P O3 ? ? ? 102.5(2) 95.7(2) 109.4(2) ? O2' P O3 ? ? 4_5555 113.2(2) 106.4(2) 120.1(2) ? O2' P O3 3_7565 ? ? 113.2(2) 106.4(2) 120.1(2) ? O2' P O3 3_7565 ? 4_5555 102.5(2) 95.7(2) 109.4(2) ? O3 P O3 ? ? 4_5555 111.94(8) 111.59(8) 112.29(8) ? Zn O1 Zn 1_5545 ? 3_6565 99.54(7) 98.12(8) 100.72(7) ? Zn O1 P 1_5545 ? ? 129.60(4) 127.56(3) 131.64(4) ? Zn O1 P 3_6565 ? ? 129.59(4) 127.56(3) 131.64(4) ? P O2 P ? ? 2_7565 148.6(6) 147.1(4) 151.5(7) ? P O2 O2' ? ? ? 74.4(8) 66.58(17) 85.8(8) ? P O2 O2' ? ? 3_7565 74.3(5) 71.3(3) 80.4(5) ? P O2 O2' 2_7565 ? ? 74.3(8) 66.51(17) 85.6(8) ? P O2 O2' 2_7565 ? 3_7565 74.3(5) 71.3(3) 80.3(5) ? O2' O2 O2' ? ? 3_7565 7.6(7) 0.2(7) 19.6(15) ? P O2' P ? ? 2_7565 167.7(5) 163.2(5) 172.1(5) ? P O2' O2 ? ? ? 94.5(15) 85.1(18) 105.0(18) ? P O2' O2 ? ? 3_7565 82.4(8) 79.0(8) 88.8(9) ? P O2' O2' ? ? 3_7565 83.8(3) 81.5(2) 86.2(3) ? P O2' O2 2_7565 ? ? 94.5(15) 85.2(18) 105.1(18) ? P O2' O2 2_7565 ? 3_7565 82.6(8) 79.1(8) 88.9(9) ? P O2' O2' 2_7565 ? 3_7565 83.8(3) 81.5(2) 86.2(3) ? O2 O2' O2' ? ? 3_7565 165.8(11) 146.0(17) 179.6(13) ? O2 O2' O2' 3_7565 ? 3_7565 6.7(4) 0.2(7) 14.4(3) ? Zn O3 P 5_5455 ? ? 134.24(10) 125.54(11) 140.96(10) ? data_alpha2_zn2p2o7_410 _database_code_depnum_ccdc_archive 'CCDC 1001708' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6041(2) _cell_length_b 8.2827(2) _cell_length_c 4.52490(10) _cell_angle_alpha 90 _cell_angle_beta 105.4064(13) _cell_angle_gamma 90 _cell_volume 238.617(11) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.33062(11) 0.000000 0.40287(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6378 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 45.2 _cell_measurement_temperature 410 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2395 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.701 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 410 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13567 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 45.35 _diffrn_reflns_theta_full 45.35 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_unetI/netI 0.0315 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5059 _reflns_number_gt 2230 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0242 _refine_ls_wR_factor_gt 0.0329 _refine_ls_R_factor_all 0.0620 _refine_ls_wR_factor_ref 0.0382 _refine_ls_goodness_of_fit_ref 1.16 _refine_ls_goodness_of_fit_gt 1.54 _refine_ls_number_reflns 5059 _refine_ls_number_parameters 146 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0254 _refine_ls_shift/su_mean 0.0039 _refine_diff_density_max 0.85 _refine_diff_density_min -0.90 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2370(80) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18943(2) 1 Uani 0.01840(6) 4 1 d ? ? ? P P 0.78941(3) 0 0.59057(4) Uani 0.00902(4) 4 1 d ? ? ? O1 O 0.62166(8) 0 0.28602(11) Uani 0.01067(10) 4 1 d ? ? ? O2 O 1 -0.0572(10) 0.5 Uani 0.0193(10) 4 0.192(4) d ? ? ? O2' O 1 -0.0215(9) 0.5 Uani 0.035(2) 4 0.308(4) d ? ? ? O3 O 0.78202(8) -0.15135(5) 0.77490(10) Uani 0.01933(11) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02252(11) 0.00821(5) 0.01706(11) 0 -0.00771(5) 0 P P 0.00772(6) 0.01148(7) 0.00710(6) 0 0.00067(5) 0 O1 O 0.01089(16) 0.01137(17) 0.00798(15) 0 -0.00059(12) 0 O2 O 0.0073(9) 0.024(3) 0.0289(14) 0 0.0082(9) 0 O2' O 0.0111(7) 0.052(6) 0.0476(15) 0 0.0158(8) 0 O3 O 0.0300(2) 0.01112(14) 0.01342(15) 0.00610(14) -0.00017(14) 0.00258(11) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00009(4) 0 0 -0.00055(4) 0 -0.00001(3) 0 0.00123(8) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00396(2) -0.00615(2) Pz1 0 0 Px2 -0.00051(7) -0.00069(6) Py2 0 0 Pz2 0.00066(9) 0.00141(10) O1x1 0 0 O1y1 -0.00216(5) 0.00440(5) O1z1 0 0 O1x2 0.00033(16) 0.00040(17) O1y2 0 0 O1z2 0.0000(3) 0.0003(2) O3x1 0.00637(8) -0.01568(8) O3y1 -0.00012(4) -0.00367(4) O3z1 0.00324(9) 0.00439(8) O3x2 0.00077(13) -0.00180(14) O3y2 0.00008(10) -0.00071(11) O3z2 -0.00004(17) 0.0008(2) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.01477(11) Zn y 1 0 Zn z 1 -0.01578(17) Zn x 2 0 Zn y 2 -0.001234(17) Zn z 2 0 Zn x 3 -0.00004(11) Zn y 3 0 Zn z 3 0.00237(19) Zn x 4 0 Zn y 4 -0.00010(3) Zn z 4 0 Zn x 5 0.00589(14) Zn y 5 0 Zn z 5 -0.0083(2) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.0035(12) O2 y 1 0 O2 z 1 -0.025(2) O2 x 2 0 O2 y 2 0.0110(12) O2 z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00181(5) -0.00150(5) PU131 0 0 PU231 -0.00122(5) 0.00069(5) PU112 0.00010(17) -0.00140(17) PU222 0.0027(2) -0.00090(18) PU332 -0.00005(18) 0.00044(17) PU122 0 0 PU132 -0.00041(15) 0.00100(15) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.00072(15) -0.00061(15) O1U131 0 0 O1U231 0.00021(14) 0.00038(14) O2'U111 0 -0.0012(19) O2'U221 0 -0.027(3) O2'U331 0 -0.001(4) O2'U121 0.0025(19) 0 O2'U131 0 0.002(2) O2'U231 -0.018(2) 0 O3U111 0.0153(3) -0.0036(2) O3U221 0.00061(14) -0.00046(13) O3U331 0.00058(15) -0.00097(15) O3U121 0.00283(16) -0.00147(15) O3U131 -0.00411(17) 0.00176(15) O3U231 -0.00105(11) 0.00033(11) O3U112 0.0066(5) -0.0014(4) O3U222 0.0004(4) 0.0002(4) O3U332 -0.0005(4) 0.0001(4) O3U122 0.0015(3) 0.0000(3) O3U132 -0.0018(4) 0.0013(3) O3U232 -0.0013(3) -0.0001(3) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0067(2) Zn C112 1 0.00059(7) 0 Zn C113 1 0 0.00564(16) Zn C122 1 0 -0.00032(3) Zn C123 1 0.00003(6) 0 Zn C133 1 0 -0.0046(3) Zn C222 1 0.00013(3) 0 Zn C223 1 0 0.00035(4) Zn C233 1 -0.00059(13) 0 Zn C333 1 0 0.0065(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0598(11) 2.0107(12) 2.0975(14) ? Zn O1 ? 2_6565 2.0591(11) 2.0091(12) 2.0928(14) ? Zn O3 ? 5_4555 2.0198(16) 1.9664(17) 2.0793(18) ? Zn O3 ? 6_6575 2.0188(16) 1.9642(17) 2.0729(18) ? P O1 ? ? 1.5221(11) 1.5184(11) 1.5257(11) ? P O2 ? ? 1.612(6) 1.565(3) 1.639(3) ? P O2 ? 3_7565 1.611(5) 1.565(3) 1.639(3) ? P O2' ? ? 1.5617(10) 1.5487(8) 1.5771(12) ? P O2' ? 3_7565 1.5616(10) 1.5487(8) 1.5771(12) ? P O3 ? ? 1.5162(13) 1.5064(14) 1.5228(13) ? P O3 ? 4_5555 1.5161(13) 1.5064(14) 1.5228(13) ? O2 O2' ? ? 0.303(12) 0.232(13) 0.341(11) ? O2 O2' ? 3_7565 0.655(12) 0.572(15) 0.697(11) ? O2' O2' ? 3_7565 0.356(10) 0.356(10) 0.356(10) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.44(4) 79.63(4) 81.16(4) ? O1 Zn O3 1_5565 ? 5_4555 157.26(9) 142.28(11) 168.00(10) ? O1 Zn O3 1_5565 ? 6_6575 94.17(6) 92.17(7) 95.51(7) ? O1 Zn O3 2_6565 ? 5_4555 94.15(6) 92.00(7) 95.51(7) ? O1 Zn O3 2_6565 ? 6_6575 157.39(9) 143.03(11) 168.58(9) ? O3 Zn O3 5_4555 ? 6_6575 98.25(5) 97.39(5) 99.65(5) ? O1 P O2 ? ? ? 104.3(3) 100.8(3) 107.6(3) ? O1 P O2 ? ? 3_7565 104.3(3) 100.8(3) 107.6(3) ? O1 P O2' ? ? ? 104.28(6) 103.57(6) 105.04(6) ? O1 P O2' ? ? 3_7565 104.28(6) 103.57(6) 105.04(6) ? O1 P O3 ? ? ? 112.07(6) 111.79(6) 112.63(6) ? O1 P O3 ? ? 4_5555 112.08(6) 111.79(6) 112.63(6) ? O2 P O2' ? ? ? 10.8(4) 8.0(5) 12.1(4) ? O2 P O2' ? ? 3_7565 23.7(4) 20.6(5) 25.2(4) ? O2 P O3 ? ? ? 96.9(3) 94.3(4) 97.8(3) ? O2 P O3 ? ? 4_5555 118.6(3) 117.6(3) 121.7(4) ? O2 P O2' 3_7565 ? ? 23.7(4) 20.6(5) 25.2(4) ? O2 P O2' 3_7565 ? 3_7565 10.7(4) 8.0(5) 12.1(4) ? O2 P O3 3_7565 ? ? 118.5(3) 117.6(3) 121.7(4) ? O2 P O3 3_7565 ? 4_5555 96.9(3) 94.3(4) 97.8(3) ? O2' P O2' ? ? 3_7565 13.1(4) 13.0(4) 13.2(4) ? O2' P O3 ? ? ? 102.2(2) 95.9(2) 108.6(2) ? O2' P O3 ? ? 4_5555 113.6(2) 107.3(2) 119.9(2) ? O2' P O3 3_7565 ? ? 113.6(2) 107.3(2) 119.9(2) ? O2' P O3 3_7565 ? 4_5555 102.2(2) 95.9(2) 108.6(2) ? O3 P O3 ? ? 4_5555 111.93(8) 111.62(8) 112.23(8) ? Zn O1 Zn 1_5545 ? 3_6565 99.49(7) 98.05(8) 100.82(7) ? Zn O1 P 1_5545 ? ? 129.63(4) 127.78(3) 131.53(4) ? Zn O1 P 3_6565 ? ? 129.61(4) 127.78(3) 131.53(4) ? P O2 P ? ? 2_7565 148.2(7) 146.8(5) 151.3(9) ? P O2 O2' ? ? ? 74.3(9) 67.53(19) 84.6(9) ? P O2 O2' ? ? 3_7565 74.2(5) 71.8(4) 79.5(5) ? P O2 O2' 2_7565 ? ? 74.1(9) 67.34(19) 84.1(9) ? P O2 O2' 2_7565 ? 3_7565 74.1(5) 71.8(4) 79.3(5) ? O2' O2 O2' ? ? 3_7565 6.2(8) 0.0(5) 16.5(15) ? P O2' P ? ? 2_7565 166.9(5) 162.8(5) 171.1(5) ? P O2' O2 ? ? ? 95.0(17) 87(2) 104(2) ? P O2' O2 ? ? 3_7565 82.1(8) 79.4(9) 87.5(9) ? P O2' O2' ? ? 3_7565 83.5(3) 81.3(3) 85.7(3) ? P O2' O2 2_7565 ? ? 95.2(17) 87(2) 105(2) ? P O2' O2 2_7565 ? 3_7565 82.3(8) 79.5(9) 87.6(9) ? P O2' O2' 2_7565 ? 3_7565 83.5(3) 81.3(3) 85.7(3) ? O2 O2' O2' ? ? 3_7565 168.9(12) 152.8(17) 179.9(16) ? O2 O2' O2' 3_7565 ? 3_7565 5.0(4) 0.0(5) 10.7(3) ? Zn O3 P 5_5455 ? ? 134.18(10) 126.02(10) 140.35(10) ? data_alpha2_zn2p2o7_415 _database_code_depnum_ccdc_archive 'CCDC 1001708' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6036(2) _cell_length_b 8.2830(2) _cell_length_c 4.52500(10) _cell_angle_alpha 90 _cell_angle_beta 105.4028(13) _cell_angle_gamma 90 _cell_volume 238.617(11) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.33004(12) 0.000000 0.40167(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6135 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 45.3 _cell_measurement_temperature 415 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2395 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.701 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 415 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13588 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 45.35 _diffrn_reflns_theta_full 45.35 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_unetI/netI 0.0312 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5064 _reflns_number_gt 2147 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_gt 0.0342 _refine_ls_R_factor_all 0.0639 _refine_ls_wR_factor_ref 0.0391 _refine_ls_goodness_of_fit_ref 1.16 _refine_ls_goodness_of_fit_gt 1.59 _refine_ls_number_reflns 5064 _refine_ls_number_parameters 146 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0282 _refine_ls_shift/su_mean 0.0040 _refine_diff_density_max 0.87 _refine_diff_density_min -0.82 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2400(80) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18966(2) 1 Uani 0.01864(6) 4 1 d ? ? ? P P 0.78938(3) 0 0.59065(4) Uani 0.00910(4) 4 1 d ? ? ? O1 O 0.62157(8) 0 0.28621(11) Uani 0.01072(10) 4 1 d ? ? ? O2 O 1 -0.0561(12) 0.5 Uani 0.0183(11) 4 0.178(4) d ? ? ? O2' O 1 -0.0210(10) 0.5 Uani 0.035(2) 4 0.322(4) d ? ? ? O3 O 0.78182(8) -0.15135(5) 0.77494(10) Uani 0.01944(11) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02279(12) 0.00831(5) 0.01731(12) 0 -0.00782(6) 0 P P 0.00774(6) 0.01165(7) 0.00720(6) 0 0.00072(5) 0 O1 O 0.01077(15) 0.01164(17) 0.00801(15) 0 -0.00056(12) 0 O2 O 0.0060(9) 0.024(3) 0.0266(14) 0 0.0070(9) 0 O2' O 0.0123(7) 0.048(6) 0.0495(17) 0 0.0160(9) 0 O3 O 0.0302(2) 0.01116(15) 0.01367(15) 0.00617(14) 0.00000(14) 0.00265(12) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00008(4) 0 0 -0.00049(4) 0 0.00013(3) 0 0.00156(8) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00364(2) -0.00569(2) Pz1 0 0 Px2 -0.00037(7) -0.00053(7) Py2 0 0 Pz2 0.00072(11) 0.00140(11) O1x1 0 0 O1y1 -0.00204(5) 0.00414(5) O1z1 0 0 O1x2 0.00044(18) 0.00053(20) O1y2 0 0 O1z2 0.0000(3) 0.0005(3) O3x1 0.00582(8) -0.01447(8) O3y1 -0.00017(4) -0.00347(4) O3z1 0.00293(9) 0.00408(8) O3x2 0.00066(16) -0.00154(16) O3y2 0.00017(12) -0.00077(12) O3z2 -0.0002(2) 0.0006(2) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.01385(12) Zn y 1 0 Zn z 1 -0.01483(19) Zn x 2 0 Zn y 2 -0.001174(18) Zn z 2 0 Zn x 3 -0.00039(13) Zn y 3 0 Zn z 3 0.0027(2) Zn x 4 0 Zn y 4 -0.00004(4) Zn z 4 0 Zn x 5 0.00586(16) Zn y 5 0 Zn z 5 -0.0083(2) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.0045(14) O2 y 1 0 O2 z 1 -0.025(2) O2 x 2 0 O2 y 2 0.0109(15) O2 z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00174(6) -0.00141(5) PU131 0 0 PU231 -0.00118(5) 0.00067(5) PU112 -0.00021(19) -0.00123(19) PU222 0.0022(2) -0.0012(2) PU332 0.00019(20) 0.00061(18) PU122 0 0 PU132 -0.00037(17) 0.00118(16) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.00078(16) -0.00041(16) O1U131 0 0 O1U231 0.00018(14) 0.00034(14) O2'U111 0 -0.0007(19) O2'U221 0 -0.020(3) O2'U331 0 0.002(4) O2'U121 0.004(2) 0 O2'U131 0 0.004(2) O2'U231 -0.015(2) 0 O3U111 0.0144(3) -0.0037(2) O3U221 0.00053(14) -0.00036(14) O3U331 0.00047(15) -0.00078(15) O3U121 0.00255(16) -0.00144(15) O3U131 -0.00391(17) 0.00198(16) O3U231 -0.00087(12) 0.00032(12) O3U112 0.0051(5) -0.0010(5) O3U222 0.0009(4) 0.0015(5) O3U332 -0.0004(4) 0.0005(4) O3U122 0.0011(3) -0.0004(4) O3U132 -0.0017(4) 0.0020(4) O3U232 -0.0007(3) -0.0009(3) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0064(2) Zn C112 1 0.00091(7) 0 Zn C113 1 0 0.00533(18) Zn C122 1 0 -0.00040(3) Zn C123 1 -0.00018(7) 0 Zn C133 1 0 -0.0044(3) Zn C222 1 0.00010(3) 0 Zn C223 1 0 0.00031(4) Zn C233 1 -0.00080(14) 0 Zn C333 1 0 0.0068(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0612(13) 2.0128(14) 2.0977(16) ? Zn O1 ? 2_6565 2.0608(13) 2.0119(14) 2.0952(15) ? Zn O3 ? 5_4555 2.0190(17) 1.9664(19) 2.075(2) ? Zn O3 ? 6_6575 2.0184(17) 1.9653(19) 2.072(2) ? P O1 ? ? 1.5219(13) 1.5162(13) 1.5275(13) ? P O2 ? ? 1.611(7) 1.569(4) 1.631(4) ? P O2 ? 3_7565 1.610(6) 1.569(4) 1.631(4) ? P O2' ? ? 1.5613(11) 1.5501(9) 1.5749(13) ? P O2' ? 3_7565 1.5613(11) 1.5501(9) 1.5749(13) ? P O3 ? ? 1.5159(15) 1.5063(15) 1.5237(15) ? P O3 ? 4_5555 1.5159(15) 1.5063(15) 1.5237(15) ? O2 O2' ? ? 0.298(14) 0.228(15) 0.335(12) ? O2 O2' ? 3_7565 0.642(14) 0.560(17) 0.684(12) ? O2' O2' ? 3_7565 0.348(11) 0.348(11) 0.348(11) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.40(4) 79.57(4) 81.07(4) ? O1 Zn O3 1_5565 ? 5_4555 157.23(10) 142.79(12) 167.84(11) ? O1 Zn O3 1_5565 ? 6_6575 94.16(7) 92.23(8) 95.42(8) ? O1 Zn O3 2_6565 ? 5_4555 94.14(7) 92.14(8) 95.42(8) ? O1 Zn O3 2_6565 ? 6_6575 157.27(10) 143.18(12) 168.14(10) ? O3 Zn O3 5_4555 ? 6_6575 98.37(6) 97.53(6) 99.75(6) ? O1 P O2 ? ? ? 104.3(3) 100.8(3) 107.7(4) ? O1 P O2 ? ? 3_7565 104.3(3) 100.8(3) 107.7(4) ? O1 P O2' ? ? ? 104.31(7) 103.63(7) 105.03(7) ? O1 P O2' ? ? 3_7565 104.31(7) 103.63(7) 105.03(7) ? O1 P O3 ? ? ? 112.04(6) 111.78(6) 112.55(6) ? O1 P O3 ? ? 4_5555 112.05(6) 111.78(6) 112.55(6) ? O2 P O2' ? ? ? 10.6(5) 8.0(5) 11.9(5) ? O2 P O2' ? ? 3_7565 23.2(5) 20.3(6) 24.7(4) ? O2 P O3 ? ? ? 96.9(4) 94.6(5) 97.7(4) ? O2 P O3 ? ? 4_5555 118.6(4) 117.5(5) 121.5(4) ? O2 P O2' 3_7565 ? ? 23.2(5) 20.3(6) 24.7(4) ? O2 P O2' 3_7565 ? 3_7565 10.6(5) 8.0(5) 11.9(5) ? O2 P O3 3_7565 ? ? 118.6(4) 117.5(5) 121.5(4) ? O2 P O3 3_7565 ? 4_5555 96.9(4) 94.6(5) 97.7(4) ? O2' P O2' ? ? 3_7565 12.8(4) 12.7(4) 12.9(4) ? O2' P O3 ? ? ? 102.4(3) 96.6(3) 108.3(3) ? O2' P O3 ? ? 4_5555 113.5(3) 107.7(3) 119.3(3) ? O2' P O3 3_7565 ? ? 113.5(3) 107.7(3) 119.3(3) ? O2' P O3 3_7565 ? 4_5555 102.4(3) 96.6(3) 108.3(3) ? O3 P O3 ? ? 4_5555 111.90(9) 111.52(9) 112.28(9) ? Zn O1 Zn 1_5545 ? 3_6565 99.53(8) 98.19(9) 100.92(8) ? Zn O1 P 1_5545 ? ? 129.60(5) 127.90(4) 131.41(4) ? Zn O1 P 3_6565 ? ? 129.59(5) 127.90(4) 131.41(4) ? P O2 P ? ? 2_7565 148.7(8) 147.1(7) 151.9(10) ? P O2 O2' ? ? ? 74.5(11) 69.1(2) 83.6(10) ? P O2 O2' ? ? 3_7565 74.4(6) 72.4(5) 79.3(6) ? P O2 O2' 2_7565 ? ? 74.3(11) 68.9(2) 83.0(10) ? P O2 O2' 2_7565 ? 3_7565 74.3(6) 72.4(5) 79.0(6) ? O2' O2 O2' ? ? 3_7565 6.4(9) 0.0(5) 17.1(18) ? P O2' P ? ? 2_7565 167.2(6) 163.4(6) 171.0(6) ? P O2' O2 ? ? ? 95(2) 88(3) 103(3) ? P O2' O2 ? ? 3_7565 82.3(10) 80.2(11) 87.0(11) ? P O2' O2' ? ? 3_7565 83.6(3) 81.6(3) 85.7(3) ? P O2' O2 2_7565 ? ? 95(2) 88(3) 103(3) ? P O2' O2 2_7565 ? 3_7565 82.5(10) 80.2(11) 87.2(11) ? P O2' O2' 2_7565 ? 3_7565 83.6(3) 81.6(3) 85.7(3) ? O2 O2' O2' ? ? 3_7565 168.6(14) 152(2) 180.0(5) ? O2 O2' O2' 3_7565 ? 3_7565 5.1(5) 0.0(5) 11.1(3) ? Zn O3 P 5_5455 ? ? 134.11(11) 126.37(11) 139.82(11) ? data_alpha2_zn2p2o7_420 _database_code_depnum_ccdc_archive 'CCDC 1001710' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6025(2) _cell_length_b 8.2826(2) _cell_length_c 4.52510(10) _cell_angle_alpha 90 _cell_angle_beta 105.3996(14) _cell_angle_gamma 90 _cell_volume 238.575(11) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.32940(14) 0.000000 0.40083(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5902 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 45.3 _cell_measurement_temperature 420 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2402 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.703 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 420 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13592 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 45.38 _diffrn_reflns_theta_full 45.38 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_unetI/netI 0.0313 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5064 _reflns_number_gt 2089 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0246 _refine_ls_wR_factor_gt 0.0360 _refine_ls_R_factor_all 0.0694 _refine_ls_wR_factor_ref 0.0414 _refine_ls_goodness_of_fit_ref 1.19 _refine_ls_goodness_of_fit_gt 1.64 _refine_ls_number_reflns 5064 _refine_ls_number_parameters 146 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0391 _refine_ls_shift/su_mean 0.0082 _refine_diff_density_max 0.94 _refine_diff_density_min -0.83 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2380(80) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18963(2) 1 Uani 0.01887(7) 4 1 d ? ? ? P P 0.78928(3) 0 0.59062(4) Uani 0.00919(4) 4 1 d ? ? ? O1 O 0.62148(8) 0 0.28611(12) Uani 0.01086(10) 4 1 d ? ? ? O2 O 1 -0.0563(14) 0.5 Uani 0.0183(13) 4 0.153(5) d ? ? ? O2' O 1 -0.0219(13) 0.5 Uani 0.041(3) 4 0.347(5) d ? ? ? O3 O 0.78161(8) -0.15143(5) 0.77487(10) Uani 0.01948(11) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02312(13) 0.00841(5) 0.01745(13) 0 -0.00798(7) 0 P P 0.00769(6) 0.01192(8) 0.00725(7) 0 0.00074(5) 0 O1 O 0.01088(16) 0.01193(18) 0.00802(16) 0 -0.00057(13) 0 O2 O 0.0053(13) 0.025(3) 0.0263(18) 0 0.0071(12) 0 O2' O 0.0116(7) 0.066(7) 0.0486(16) 0 0.0155(9) 0 O3 O 0.0303(2) 0.01123(15) 0.01359(16) 0.00608(14) 0.00000(15) 0.00262(12) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00016(4) 0 0 -0.00061(4) 0 0.00009(3) 0 0.00162(9) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00328(2) -0.00518(2) Pz1 0 0 Px2 -0.00046(8) -0.00079(8) Py2 0 0 Pz2 0.00065(12) 0.00139(12) O1x1 0 0 O1y1 -0.00188(6) 0.00373(6) O1z1 0 0 O1x2 0.0004(2) 0.0001(2) O1y2 0 0 O1z2 0.0006(3) -0.0003(3) O3x1 0.00543(8) -0.01337(8) O3y1 -0.00008(5) -0.00313(4) O3z1 0.00286(9) 0.00378(9) O3x2 0.00058(17) -0.00063(17) O3y2 0.00036(13) -0.00072(13) O3z2 -0.0001(2) 0.0013(3) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.01264(14) Zn y 1 0 Zn z 1 -0.0140(2) Zn x 2 0 Zn y 2 -0.001097(18) Zn z 2 0 Zn x 3 -0.00057(15) Zn y 3 0 Zn z 3 0.0032(2) Zn x 4 0 Zn y 4 -0.00005(4) Zn z 4 0 Zn x 5 0.00573(18) Zn y 5 0 Zn z 5 -0.0086(3) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.0092(18) O2 y 1 0 O2 z 1 -0.028(3) O2 x 2 0 O2 y 2 0.0117(19) O2 z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00156(6) -0.00130(6) PU131 0 0 PU231 -0.00109(6) 0.00068(5) PU112 0.0000(2) -0.0010(2) PU222 0.0030(2) -0.0029(2) PU332 0.0002(2) 0.0006(2) PU122 0 0 PU132 -0.00035(18) 0.00131(18) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.00044(17) -0.00050(17) O1U131 0 0 O1U231 0.00029(15) 0.00028(15) O2'U111 0 0.000(2) O2'U221 0 -0.028(4) O2'U331 0 -0.003(4) O2'U121 0.009(2) 0 O2'U131 0 0.002(2) O2'U231 -0.014(3) 0 O3U111 0.0137(3) -0.0040(3) O3U221 0.00044(15) -0.00052(15) O3U331 0.00032(15) -0.00068(16) O3U121 0.00254(17) -0.00149(17) O3U131 -0.00360(18) 0.00180(17) O3U231 -0.00086(12) 0.00028(13) O3U112 0.0056(6) -0.0020(5) O3U222 0.0004(5) 0.0003(5) O3U332 -0.0019(5) 0.0000(5) O3U122 0.0016(4) 0.0002(4) O3U132 -0.0020(4) 0.0009(4) O3U232 -0.0011(4) -0.0004(4) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0066(2) Zn C112 1 0.00072(7) 0 Zn C113 1 0 0.00495(19) Zn C122 1 0 -0.00043(4) Zn C123 1 0.00005(7) 0 Zn C133 1 0 -0.0042(3) Zn C222 1 0.00006(4) 0 Zn C223 1 0 0.00032(5) Zn C233 1 -0.00094(15) 0 Zn C333 1 0 0.0067(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0602(14) 2.0129(15) 2.1023(17) ? Zn O1 ? 2_6565 2.0600(14) 2.0126(15) 2.1015(17) ? Zn O3 ? 5_4555 2.0193(19) 1.969(2) 2.066(2) ? Zn O3 ? 6_6575 2.0189(19) 1.969(2) 2.065(2) ? P O1 ? ? 1.5219(14) 1.5197(14) 1.5241(14) ? P O2 ? ? 1.613(8) 1.595(5) 1.622(12) ? P O2 ? 3_7565 1.613(8) 1.595(5) 1.622(12) ? P O2' ? ? 1.5624(14) 1.5500(12) 1.5772(17) ? P O2' ? 3_7565 1.5624(14) 1.5500(12) 1.5772(17) ? P O3 ? ? 1.5161(16) 1.5058(16) 1.5241(16) ? P O3 ? 4_5555 1.5161(16) 1.5058(16) 1.5241(16) ? O2 O2' ? ? 0.295(18) 0.225(19) 0.333(16) ? O2 O2' ? 3_7565 0.651(18) 0.56(2) 0.696(16) ? O2' O2' ? 3_7565 0.362(15) 0.362(15) 0.362(15) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.40(4) 79.83(4) 81.07(4) ? O1 Zn O3 1_5565 ? 5_4555 157.23(12) 143.42(14) 167.70(12) ? O1 Zn O3 1_5565 ? 6_6575 94.15(8) 92.60(9) 95.31(10) ? O1 Zn O3 2_6565 ? 5_4555 94.13(8) 92.57(9) 95.31(10) ? O1 Zn O3 2_6565 ? 6_6575 157.22(12) 143.54(14) 167.80(12) ? O3 Zn O3 5_4555 ? 6_6575 98.44(6) 97.53(6) 99.53(6) ? O1 P O2 ? ? ? 104.1(5) 99.8(4) 108.1(5) ? O1 P O2 ? ? 3_7565 104.1(5) 99.8(4) 108.1(5) ? O1 P O2' ? ? ? 104.29(7) 103.66(7) 104.99(7) ? O1 P O2' ? ? 3_7565 104.29(7) 103.66(7) 104.99(7) ? O1 P O3 ? ? ? 112.04(7) 111.58(7) 112.43(7) ? O1 P O3 ? ? 4_5555 112.04(7) 111.58(7) 112.43(7) ? O2 P O2' ? ? ? 10.5(6) 8.0(7) 11.8(6) ? O2 P O2' ? ? 3_7565 23.6(7) 20.5(8) 25.2(6) ? O2 P O3 ? ? ? 96.6(5) 94.6(6) 97.8(6) ? O2 P O3 ? ? 4_5555 119.1(5) 116.9(6) 122.0(6) ? O2 P O2' 3_7565 ? ? 23.5(7) 20.5(8) 25.2(6) ? O2 P O2' 3_7565 ? 3_7565 10.5(6) 8.0(7) 11.8(6) ? O2 P O3 3_7565 ? ? 119.0(5) 116.9(6) 122.0(6) ? O2 P O3 3_7565 ? 4_5555 96.6(5) 94.6(6) 97.8(6) ? O2' P O2' ? ? 3_7565 13.3(6) 13.2(5) 13.4(6) ? O2' P O3 ? ? ? 102.1(4) 96.8(3) 107.6(4) ? O2' P O3 ? ? 4_5555 113.8(3) 108.5(3) 119.1(3) ? O2' P O3 3_7565 ? ? 113.7(3) 108.5(3) 119.1(3) ? O2' P O3 3_7565 ? 4_5555 102.2(4) 96.8(3) 107.6(4) ? O3 P O3 ? ? 4_5555 111.91(10) 111.51(10) 112.31(9) ? Zn O1 Zn 1_5545 ? 3_6565 99.54(9) 97.95(10) 100.83(10) ? Zn O1 P 1_5545 ? ? 129.61(5) 127.99(4) 131.16(5) ? Zn O1 P 3_6565 ? ? 129.59(5) 127.99(4) 131.16(5) ? P O2 P ? ? 2_7565 148.2(10) 146.5(8) 151.8(13) ? P O2 O2' ? ? ? 74.2(14) 73.0(18) 77.5(8) ? P O2 O2' ? ? 3_7565 74.1(8) 73.0(9) 76.7(7) ? P O2 O2' 2_7565 ? ? 74.2(14) 73.0(18) 77.8(8) ? P O2 O2' 2_7565 ? 3_7565 74.2(8) 73.0(9) 76.9(7) ? O2' O2 O2' ? ? 3_7565 7.6(13) 0.0(5) 21(3) ? P O2' P ? ? 2_7565 166.7(8) 163.2(8) 170.1(8) ? P O2' O2 ? ? ? 95(3) 94(3) 97(3) ? P O2' O2 ? ? 3_7565 82.3(13) 81.5(12) 84.5(14) ? P O2' O2' ? ? 3_7565 83.3(4) 81.5(4) 85.2(4) ? P O2' O2 2_7565 ? ? 95(3) 94(4) 97(3) ? P O2' O2 2_7565 ? 3_7565 82.3(13) 81.5(12) 84.4(14) ? P O2' O2' 2_7565 ? 3_7565 83.3(4) 81.5(4) 85.2(4) ? O2 O2' O2' ? ? 3_7565 166.7(18) 147(3) 180.0(5) ? O2 O2' O2' 3_7565 ? 3_7565 5.8(6) 0.0(5) 12.6(5) ? Zn O3 P 5_5455 ? ? 134.07(12) 127.00(12) 139.13(12) ? data_alpha2_zn2p2o7_430 _database_code_depnum_ccdc_archive 'CCDC 1001711' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6018(2) _cell_length_b 8.2835(2) _cell_length_c 4.52600(10) _cell_angle_alpha 90 _cell_angle_beta 105.3906(15) _cell_angle_gamma 90 _cell_volume 238.633(11) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.32790(8) 0 0.40041(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5548 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 45.3 _cell_measurement_temperature 430 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2392 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.701 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 430 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13656 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 45.34 _diffrn_reflns_theta_full 45.34 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_unetI/netI 0.0309 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5061 _reflns_number_gt 1949 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0266 _refine_ls_wR_factor_gt 0.0393 _refine_ls_R_factor_all 0.0803 _refine_ls_wR_factor_ref 0.0439 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_goodness_of_fit_gt 1.80 _refine_ls_number_reflns 5061 _refine_ls_number_parameters 146 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0431 _refine_ls_shift/su_mean 0.0036 _refine_diff_density_max 0.79 _refine_diff_density_min -0.78 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2260(90) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18972(2) 1 Uani 0.01846(8) 4 1 d ? ? ? P P 0.78924(3) 0 0.59062(4) Uani 0.00869(4) 4 1 d ? ? ? O1 O 0.62139(8) 0 0.28648(12) Uani 0.01024(11) 4 1 d ? ? ? O2 O 1 -0.0579(18) 0.5 Uani 0.0140(16) 4 0.105(4) d ? ? ? O2' O 1 -0.0244(9) 0.5 Uani 0.038(2) 4 0.395(4) d ? ? ? O3 O 0.78147(9) -0.15150(6) 0.77500(11) Uani 0.01886(12) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02256(16) 0.00800(5) 0.01712(16) 0 -0.00821(8) 0 P P 0.00694(7) 0.01182(8) 0.00663(7) 0 0.00062(5) 0 O1 O 0.00970(17) 0.01160(18) 0.00768(16) 0 -0.00075(13) 0 O2 O 0.0037(17) 0.018(4) 0.022(2) 0 0.0051(16) 0 O2' O 0.0104(6) 0.060(6) 0.0482(14) 0 0.0147(8) 0 O3 O 0.0290(2) 0.01106(16) 0.01344(16) 0.00644(15) 0.00022(15) 0.00268(12) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00051(5) 0 0 -0.00073(4) 0 0.00009(3) 0 0.00144(9) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00259(3) -0.00404(2) Pz1 0 0 Px2 -0.00026(9) -0.00068(9) Py2 0 0 Pz2 0.00002(14) 0.00125(14) O1x1 0 0 O1y1 -0.00151(6) 0.00298(6) O1z1 0 0 O1x2 -0.0021(2) 0.0007(2) O1y2 0 0 O1z2 -0.0006(4) 0.0001(4) O3x1 0.00413(9) -0.01031(9) O3y1 -0.00017(5) -0.00244(5) O3z1 0.00210(9) 0.00316(9) O3x2 0.0011(2) -0.0008(2) O3y2 0.00016(16) -0.00042(16) O3z2 -0.0007(3) 0.0017(3) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.01050(17) Zn y 1 0 Zn z 1 -0.0122(3) Zn x 2 0 Zn y 2 -0.000862(19) Zn z 2 0 Zn x 3 -0.00152(19) Zn y 3 0 Zn z 3 0.0044(3) Zn x 4 0 Zn y 4 -0.00002(4) Zn z 4 0 Zn x 5 0.0062(2) Zn y 5 0 Zn z 5 -0.0090(3) Zn x 6 0 Zn y 6 0 Zn z 6 0 O2 x 1 -0.005(3) O2 y 1 0 O2 z 1 -0.028(5) O2 x 2 0 O2 y 2 0.014(3) O2 z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00125(7) -0.00111(7) PU131 0 0 PU231 -0.00091(6) 0.00052(6) PU112 0.0023(2) -0.0016(2) PU222 0.0038(3) -0.0038(3) PU332 0.0001(2) 0.0002(2) PU122 0 0 PU132 0.0014(2) 0.00200(19) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.00038(20) -0.00043(19) O1U131 0 0 O1U231 0.00016(17) 0.00018(17) O2'U111 0 -0.0036(18) O2'U221 0 -0.023(3) O2'U331 0 -0.004(3) O2'U121 0.004(2) 0 O2'U131 0 0.0025(19) O2'U231 -0.010(3) 0 O3U111 0.0107(3) -0.0032(3) O3U221 0.00040(17) -0.00023(17) O3U331 0.00021(17) -0.00073(17) O3U121 0.00207(19) -0.00135(18) O3U131 -0.0027(2) 0.00165(18) O3U231 -0.00070(13) 0.00038(13) O3U112 0.0063(7) -0.0002(7) O3U222 -0.0008(6) 0.0005(6) O3U332 -0.0021(5) 0.0008(5) O3U122 0.0020(4) 0.0016(4) O3U132 -0.0014(5) 0.0014(5) O3U232 0.0005(5) 0.0004(5) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0063(3) Zn C112 1 0.00013(8) 0 Zn C113 1 0 0.0038(2) Zn C122 1 0 -0.00059(4) Zn C123 1 0.00011(8) 0 Zn C133 1 0 -0.0032(3) Zn C222 1 0.00014(4) 0 Zn C223 1 0 0.00051(5) Zn C233 1 -0.00028(17) 0 Zn C333 1 0 0.0062(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0613(16) 2.0108(18) 2.104(2) ? Zn O1 ? 2_6565 2.0615(16) 2.0114(18) 2.106(2) ? Zn O3 ? 5_4555 2.019(2) 1.974(2) 2.063(3) ? Zn O3 ? 6_6575 2.019(2) 1.975(2) 2.066(3) ? P O1 ? ? 1.5210(16) 1.5103(16) 1.5319(16) ? P O2 ? ? 1.619(13) 1.568(7) 1.633(19) ? P O2 ? 3_7565 1.619(13) 1.568(7) 1.633(19) ? P O2' ? ? 1.5649(12) 1.5553(11) 1.5773(13) ? P O2' ? 3_7565 1.5648(12) 1.5553(11) 1.5773(13) ? P O3 ? ? 1.5166(19) 1.5068(19) 1.5248(19) ? P O3 ? 4_5555 1.5166(19) 1.5068(19) 1.5248(19) ? O2 O2' ? ? 0.29(2) 0.20(2) 0.336(16) ? O2 O2' ? 3_7565 0.69(2) 0.58(3) 0.741(16) ? O2' O2' ? 3_7565 0.405(11) 0.405(11) 0.405(11) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.45(5) 79.75(5) 80.96(5) ? O1 Zn O3 1_5565 ? 5_4555 157.21(14) 143.74(17) 167.56(14) ? O1 Zn O3 1_5565 ? 6_6575 94.12(9) 92.89(11) 94.92(10) ? O1 Zn O3 2_6565 ? 5_4555 94.11(9) 92.85(11) 94.92(10) ? O1 Zn O3 2_6565 ? 6_6575 157.11(14) 143.40(17) 167.30(14) ? O3 Zn O3 5_4555 ? 6_6575 98.51(7) 97.73(7) 99.41(7) ? O1 P O2 ? ? ? 104.1(7) 99.9(7) 108.0(7) ? O1 P O2 ? ? 3_7565 104.1(7) 99.9(7) 108.0(7) ? O1 P O2' ? ? ? 104.33(8) 104.11(8) 104.69(8) ? O1 P O2' ? ? 3_7565 104.33(8) 104.11(8) 104.69(8) ? O1 P O3 ? ? ? 112.02(8) 111.62(8) 112.45(8) ? O1 P O3 ? ? 4_5555 112.03(8) 111.62(8) 112.45(8) ? O2 P O2' ? ? ? 10.2(7) 7.0(8) 11.8(6) ? O2 P O2' ? ? 3_7565 24.8(8) 20.9(10) 26.7(6) ? O2 P O3 ? ? ? 95.5(7) 94.3(9) 98.1(9) ? O2 P O3 ? ? 4_5555 120.2(7) 117.0(9) 121.6(8) ? O2 P O2' 3_7565 ? ? 24.7(8) 20.9(10) 26.7(6) ? O2 P O2' 3_7565 ? 3_7565 10.1(7) 7.0(8) 11.8(6) ? O2 P O3 3_7565 ? ? 120.1(7) 117.0(9) 121.6(8) ? O2 P O3 3_7565 ? 4_5555 95.5(7) 94.3(9) 98.1(9) ? O2' P O2' ? ? 3_7565 14.9(4) 14.8(4) 14.9(4) ? O2' P O3 ? ? ? 101.5(3) 97.5(3) 105.8(3) ? O2' P O3 ? ? 4_5555 114.4(2) 110.5(3) 118.7(2) ? O2' P O3 3_7565 ? ? 114.4(2) 110.5(3) 118.7(2) ? O2' P O3 3_7565 ? 4_5555 101.5(3) 97.5(3) 105.8(3) ? O3 P O3 ? ? 4_5555 111.85(11) 111.67(11) 112.03(11) ? Zn O1 Zn 1_5545 ? 3_6565 99.50(11) 98.10(11) 101.17(11) ? Zn O1 P 1_5545 ? ? 129.61(6) 128.44(6) 131.03(5) ? Zn O1 P 3_6565 ? ? 129.60(6) 128.44(6) 131.03(5) ? P O2 P ? ? 2_7565 146.9(14) 144.2(10) 152(2) ? P O2 O2' ? ? ? 73(2) 68.3(3) 85(2) ? P O2 O2' ? ? 3_7565 73.4(12) 71.6(12) 79.0(11) ? P O2 O2' 2_7565 ? ? 74(2) 68.4(3) 85(2) ? P O2 O2' 2_7565 ? 3_7565 73.5(12) 71.6(12) 79.3(12) ? O2' O2 O2' ? ? 3_7565 9(2) 0.1(19) 25(5) ? P O2' P ? ? 2_7565 165.1(5) 162.5(5) 167.9(5) ? P O2' O2 ? ? ? 96(5) 88(6) 105(6) ? P O2' O2 ? ? 3_7565 81.8(19) 79(2) 86(2) ? P O2' O2' ? ? 3_7565 82.6(3) 81.2(3) 84.0(3) ? P O2' O2 2_7565 ? ? 96(5) 87(6) 104(6) ? P O2' O2 2_7565 ? 3_7565 81.8(19) 79(2) 86(2) ? P O2' O2' 2_7565 ? 3_7565 82.6(3) 81.2(3) 84.0(3) ? O2 O2' O2' ? ? 3_7565 166(3) 143(5) 180(4) ? O2 O2' O2' 3_7565 ? 3_7565 5.5(9) 0.0(5) 12.1(6) ? Zn O3 P 5_5455 ? ? 133.91(14) 126.64(15) 138.26(14) ? data_alpha2_zn2p2o7_450 _database_code_depnum_ccdc_archive 'CCDC 1001712' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.6011(2) _cell_length_b 8.2839(3) _cell_length_c 4.5266(2) _cell_angle_alpha 90 _cell_angle_beta 105.3869(17) _cell_angle_gamma 90 _cell_volume 238.655(16) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.3268(3) 0.000000 0.3989(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4377 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 45.3 _cell_measurement_temperature 450 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2388 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.7 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 450 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 13609 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 45.36 _diffrn_reflns_theta_full 45.36 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 5061 _reflns_number_gt 1643 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_gt 0.0424 _refine_ls_R_factor_all 0.1015 _refine_ls_wR_factor_ref 0.0475 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_goodness_of_fit_gt 1.97 _refine_ls_number_reflns 5061 _refine_ls_number_parameters 143 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0408 _refine_ls_shift/su_mean 0.0061 _refine_diff_density_max 0.81 _refine_diff_density_min -0.82 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2610(90) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18982(3) 1 Uani 0.02042(11) 4 1 d ? ? ? P P 0.78911(3) 0 0.59073(4) Uani 0.00965(5) 4 1 d ? ? ? O1 O 0.62120(8) 0 0.28642(13) Uani 0.01136(11) 4 1 d ? ? ? O2 O 1 -0.068(3) 0.5 Uani 0.009(2) 4 0.050(3) d ? ? ? O2' O 1 -0.0281(6) 0.5 Uani 0.0337(17) 4 0.450(3) d ? ? ? O3 O 0.78150(10) -0.15154(6) 0.77508(12) Uani 0.02031(14) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02518(18) 0.00904(5) 0.0185(3) 0 -0.00906(10) 0 P P 0.00785(7) 0.01289(8) 0.00750(7) 0 0.00081(5) 0 O1 O 0.01101(17) 0.01278(19) 0.00846(17) 0 -0.00059(13) 0 O2 O 0.001(2) 0.004(5) 0.023(4) 0 0.004(2) 0 O2' O 0.0116(5) 0.046(5) 0.0470(12) 0 0.0141(6) 0 O3 O 0.0309(3) 0.01222(17) 0.01455(18) 0.00677(16) 0.00043(18) 0.00303(13) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00055(5) 0 0 -0.00083(5) 0 0.00009(3) 0 0.00177(11) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00173(3) -0.00268(3) Pz1 0 0 Px2 -0.00020(12) -0.00056(12) Py2 0 0 Pz2 0.0002(2) 0.0008(2) O1x1 0 0 O1y1 -0.00077(8) 0.00181(8) O1z1 0 0 O1x2 0.0001(3) 0.0002(3) O1y2 0 0 O1z2 -0.0007(5) -0.0007(6) O3x1 0.00241(11) -0.00617(10) O3y1 -0.00018(6) -0.00169(6) O3z1 0.00131(13) 0.00182(13) O3x2 0.0027(3) 0.0032(3) O3y2 -0.0001(2) -0.0005(2) O3z2 -0.0012(4) -0.0012(5) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.0059(2) Zn y 1 0 Zn z 1 -0.0087(4) Zn x 2 0 Zn y 2 -0.00046(3) Zn z 2 0 Zn x 3 -0.0012(3) Zn y 3 0 Zn z 3 0.0055(5) Zn x 4 0 Zn y 4 -0.00018(6) Zn z 4 0 Zn x 5 0.0043(3) Zn y 5 0 Zn z 5 -0.0087(5) Zn x 6 0 Zn y 6 0 Zn z 6 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 PU112 P U11 2 PU222 P U22 2 PU332 P U33 2 PU122 P U12 2 PU132 P U13 2 PU232 P U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00119(9) -0.00092(8) PU131 0 0 PU231 -0.00067(9) 0.00043(8) PU112 0.0023(3) -0.0005(3) PU222 0.0035(3) -0.0030(3) PU332 -0.0004(3) -0.0005(3) PU122 0 0 PU132 -0.0005(3) 0.0016(2) PU232 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.0003(2) 0.0001(2) O1U131 0 0 O1U231 0.0005(2) 0.0004(2) O2'U111 0 -0.0045(14) O2'U221 0 -0.0123(17) O2'U331 0 -0.007(3) O2'U121 -0.0004(9) 0 O2'U131 0 0.0016(15) O2'U231 -0.0139(11) 0 O3U111 0.0083(4) -0.0024(3) O3U221 0.0001(2) -0.0004(2) O3U331 0.0003(2) -0.0006(2) O3U121 0.0014(2) -0.0014(2) O3U131 -0.0026(3) 0.0013(2) O3U231 -0.00061(18) 0.00041(19) O3U112 0.0104(9) 0.0067(9) O3U222 -0.0008(7) -0.0020(7) O3U332 -0.0013(8) -0.0018(8) O3U122 0.0020(6) 0.0034(6) O3U132 -0.0042(7) -0.0012(7) O3U232 0.0015(7) 0.0003(7) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0092(3) Zn C112 1 0.00038(9) 0 Zn C113 1 0 0.0046(3) Zn C122 1 0 -0.00111(5) Zn C123 1 0.00010(10) 0 Zn C133 1 0 -0.0034(4) Zn C222 1 0.00031(6) 0 Zn C223 1 0 0.00104(8) Zn C233 1 -0.0004(2) 0 Zn C333 1 0 0.0113(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.061(2) 2.007(3) 2.110(3) ? Zn O1 ? 2_6565 2.061(2) 2.009(3) 2.114(3) ? Zn O3 ? 5_4555 2.017(3) 1.993(3) 2.040(2) ? Zn O3 ? 6_6575 2.017(3) 1.993(3) 2.040(2) ? P O1 ? ? 1.522(2) 1.519(2) 1.524(2) ? P O2 ? ? 1.646(7) 1.641(7) 1.653(7) ? P O2 ? 3_7565 1.646(7) 1.641(7) 1.653(7) ? P O2' ? ? 1.5699(12) 1.5626(11) 1.5791(12) ? P O2' ? 3_7565 1.5699(12) 1.5626(11) 1.5791(12) ? P O3 ? ? 1.516(3) 1.508(3) 1.527(3) ? P O3 ? 4_5555 1.516(3) 1.508(3) 1.527(3) ? O2 O2' ? ? 0.33(2) 0.33(2) 0.33(2) ? O2 O2' ? 3_7565 0.79(2) 0.79(2) 0.79(2) ? O2' O2' ? 3_7565 0.465(7) 0.465(7) 0.465(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.43(7) 80.20(7) 80.79(7) ? O1 Zn O3 1_5565 ? 5_4555 157.2(2) 148.3(3) 165.8(2) ? O1 Zn O3 1_5565 ? 6_6575 94.18(14) 92.18(16) 94.82(14) ? O1 Zn O3 2_6565 ? 5_4555 94.15(14) 92.07(16) 94.82(14) ? O1 Zn O3 2_6565 ? 6_6575 157.1(2) 147.7(3) 165.4(2) ? O3 Zn O3 5_4555 ? 6_6575 98.59(10) 97.48(10) 99.24(10) ? O1 P O2 ? ? ? 103.79(12) 103.54(12) 104.09(12) ? O1 P O2 ? ? 3_7565 103.79(12) 103.54(12) 104.09(12) ? O1 P O2' ? ? ? 104.27(11) 103.83(12) 104.68(12) ? O1 P O2' ? ? 3_7565 104.27(11) 103.83(12) 104.68(12) ? O1 P O3 ? ? ? 112.07(11) 111.64(11) 112.61(11) ? O1 P O3 ? ? 4_5555 112.07(11) 111.64(11) 112.61(11) ? O2 P O2' ? ? ? 11.4(7) 11.4(7) 11.5(7) ? O2 P O2' ? ? 3_7565 28.5(7) 28.4(7) 28.6(7) ? O2 P O3 ? ? ? 92.0(6) 89.2(6) 94.0(6) ? O2 P O3 ? ? 4_5555 123.4(6) 122.5(6) 124.0(6) ? O2 P O2' 3_7565 ? ? 28.5(7) 28.4(7) 28.6(7) ? O2 P O2' 3_7565 ? 3_7565 11.4(7) 11.4(7) 11.5(7) ? O2 P O3 3_7565 ? ? 123.4(6) 122.5(6) 124.0(6) ? O2 P O3 3_7565 ? 4_5555 92.0(6) 89.2(6) 94.0(6) ? O2' P O2' ? ? 3_7565 17.0(2) 17.0(2) 17.1(2) ? O2' P O3 ? ? ? 100.50(19) 97.93(19) 104.15(19) ? O2' P O3 ? ? 4_5555 115.33(19) 112.78(19) 118.94(18) ? O2' P O3 3_7565 ? ? 115.32(19) 112.78(19) 118.94(18) ? O2' P O3 3_7565 ? 4_5555 100.51(19) 97.93(19) 104.15(19) ? O3 P O3 ? ? 4_5555 111.86(16) 110.54(16) 113.14(16) ? Zn O1 Zn 1_5545 ? 3_6565 99.54(17) 97.78(17) 101.16(17) ? Zn O1 P 1_5545 ? ? 129.60(8) 128.56(10) 130.43(10) ? Zn O1 P 3_6565 ? ? 129.59(8) 128.56(10) 130.43(10) ? P O2 P ? ? 2_7565 141.2(14) 140.2(14) 141.8(14) ? P O2 O2' ? ? ? 70.6(7) 69.8(7) 71.0(7) ? P O2 O2' ? ? 3_7565 70.6(7) 69.8(7) 71.0(7) ? P O2 O2' 2_7565 ? ? 70.6(7) 69.8(7) 71.0(7) ? P O2 O2' 2_7565 ? 3_7565 70.6(7) 69.8(7) 71.0(7) ? O2' O2 O2' ? ? 3_7565 0.0(5) 0.0(5) 0.0(5) ? P O2' P ? ? 2_7565 163.0(3) 161.2(3) 164.7(3) ? P O2' O2 ? ? ? 97.96(17) 97.55(17) 98.85(17) ? P O2' O2 ? ? 3_7565 80.92(17) 80.55(17) 81.79(17) ? P O2' O2' ? ? 3_7565 81.47(17) 80.55(17) 82.45(17) ? P O2' O2 2_7565 ? ? 97.95(17) 97.55(17) 98.83(17) ? P O2' O2 2_7565 ? 3_7565 80.93(17) 80.55(17) 81.78(17) ? P O2' O2' 2_7565 ? 3_7565 81.48(17) 80.55(17) 82.45(17) ? O2 O2' O2' ? ? 3_7565 180.0(5) 180.0(5) 180.0(5) ? O2 O2' O2' 3_7565 ? 3_7565 0.0(5) 0.0(5) 0.0(5) ? Zn O3 P 5_5455 ? ? 133.98(19) 129.14(17) 138.8(2) ? data_alpha2_zn2p2o7_500 _database_code_depnum_ccdc_archive 'CCDC 1001713' _chemical_name_systematic 'zinc(II) diphosphate(V)' _chemical_name_common 'zinc pyrophosphate' _chemical_formula_sum 'O7 P2 Zn2' _chemical_formula_weight 304.7 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x4+1/2 _cell_length_a 6.5998(4) _cell_length_b 8.2845(5) _cell_length_c 4.5300(3) _cell_angle_alpha 90 _cell_angle_beta 105.335(3) _cell_angle_gamma 90 _cell_volume 238.86(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.3239(14) 0.000000 0.3966(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3836 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 45.3 _cell_measurement_temperature 500 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.2351 _exptl_crystal_F_000 292 _exptl_absorpt_coefficient_mu 10.69 _exptl_crystal_description rod _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.06 _exptl_crystal_colour 'translucent colourless' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 0.60 _diffrn_ambient_temperature 500 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 8052 _diffrn_reflns_theta_min 3.47 _diffrn_reflns_theta_max 45.37 _diffrn_reflns_theta_full 45.37 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_unetI/netI 0.0296 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 2969 _reflns_number_gt 1331 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0295 _refine_ls_wR_factor_gt 0.0445 _refine_ls_R_factor_all 0.0653 _refine_ls_wR_factor_ref 0.0467 _refine_ls_goodness_of_fit_ref 1.50 _refine_ls_goodness_of_fit_gt 2.18 _refine_ls_number_reflns 2969 _refine_ls_number_parameters 98 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0199 _refine_ls_shift/su_mean 0.0034 _refine_diff_density_max 1.04 _refine_diff_density_min -1.13 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2750(110) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2012)' _computing_data_reduction 'SAINT-Plus (Bruker, 2012)' _computing_structure_solution 'by isomorphous structure methods' _computing_structure_refinement 'JANA2006 (Petricek, et al., 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.5 0.18988(3) 1 Uani 0.02339(5) 4 1 d ? ? ? P P 0.78921(3) 0 0.59064(5) Uani 0.01022(6) 4 1 d ? ? ? O1 O 0.62136(11) 0 0.28655(16) Uani 0.01244(14) 4 1 d ? ? ? O2 O 1 -0.072(5) 0.5 Uani 0.013(6) 4 0.027(4) d ? ? ? O2' O 1 -0.0304(7) 0.5 Uani 0.037(2) 4 0.473(4) d ? ? ? O3 O 0.78098(12) -0.15170(8) 0.77509(15) Uani 0.02105(15) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn Zn 0.02790(9) 0.00998(6) 0.02228(9) 0 -0.01094(6) 0 P P 0.00840(8) 0.01341(10) 0.00826(9) 0 0.00114(6) 0 O1 O 0.0124(2) 0.0138(2) 0.0092(2) 0 -0.00059(17) 0 O2 O 0.007(7) 0.002(8) 0.024(11) 0 -0.008(7) 0 O2' O 0.0111(6) 0.056(6) 0.0486(14) 0 0.0155(8) 0 O3 O 0.0313(3) 0.0131(2) 0.0157(2) 0.00649(19) 0.0007(2) 0.00333(17) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 Zn Zn 0 0.00054(5) 0 0 -0.00086(5) 0 0.00013(4) 0 0.00169(10) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.75 1 O2 0.25 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Px1 P x 1 Py1 P y 1 Pz1 P z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0 0 Py1 -0.00097(6) -0.00153(6) Pz1 0 0 O1x1 0 0 O1y1 -0.00030(15) 0.00117(15) O1z1 0 0 O3x1 0.00171(16) -0.00358(16) O3y1 -0.00011(12) -0.00080(10) O3z1 0.0004(2) 0.0004(2) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Zn x 1 0.00197(8) Zn y 1 0 Zn z 1 -0.00104(13) Zn x 2 0 Zn y 2 -0.00008(5) Zn z 2 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id PU111 P U11 1 PU221 P U22 1 PU331 P U33 1 PU121 P U12 1 PU131 P U13 1 PU231 P U23 1 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2'U111 O2' U11 1 O2'U221 O2' U22 1 O2'U331 O2' U33 1 O2'U121 O2' U12 1 O2'U131 O2' U13 1 O2'U231 O2' U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 0 0 PU221 0 0 PU331 0 0 PU121 0.00088(14) -0.00095(14) PU131 0 0 PU231 -0.00051(15) 0.00028(15) O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 -0.0007(4) -0.0003(4) O1U131 0 0 O1U231 0.0006(4) 0.0005(4) O2'U111 0 -0.004(2) O2'U221 0 -0.011(3) O2'U331 0 -0.002(4) O2'U121 -0.0022(16) 0 O2'U131 0 0.002(3) O2'U231 -0.009(2) 0 O3U111 0.0067(5) -0.0014(5) O3U221 -0.0003(4) -0.0003(4) O3U331 -0.0001(5) -0.0006(5) O3U121 0.0014(4) -0.0004(4) O3U131 -0.0020(4) 0.0001(4) O3U231 -0.0002(3) 0.0002(4) loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin Zn C111 1 0 -0.0109(4) Zn C112 1 0.00046(14) 0 Zn C113 1 0 0.0058(4) Zn C122 1 0 -0.00133(10) Zn C123 1 0.00008(16) 0 Zn C133 1 0 -0.0039(6) Zn C222 1 0.00059(12) 0 Zn C223 1 0 0.00158(16) Zn C233 1 0.0006(3) 0 Zn C333 1 0 0.0179(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Zn O1 ? 1_5565 2.0619(11) 2.0542(11) 2.0692(11) ? Zn O1 ? 2_6565 2.0618(11) 2.0542(11) 2.0692(11) ? Zn O3 ? 5_4555 2.0178(12) 2.0087(12) 2.0265(12) ? Zn O3 ? 6_6575 2.0176(12) 2.0080(12) 2.0265(12) ? P O1 ? ? 1.5224(7) 1.5223(7) 1.5224(7) ? P O2 ? ? 1.659(15) 1.657(15) 1.663(15) ? P O2 ? 3_7565 1.659(15) 1.657(15) 1.663(15) ? P O2' ? ? 1.5716(10) 1.5692(10) 1.5740(11) ? P O2' ? 3_7565 1.5715(10) 1.5692(10) 1.5740(11) ? P O3 ? ? 1.5182(13) 1.5158(13) 1.5204(13) ? P O3 ? 4_5555 1.5182(13) 1.5158(13) 1.5204(13) ? O2 O2' ? ? 0.34(4) 0.34(4) 0.34(4) ? O2 O2' ? 3_7565 0.85(4) 0.85(4) 0.85(4) ? O2' O2' ? 3_7565 0.504(8) 0.504(8) 0.504(8) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Zn O1 1_5565 ? 2_6565 80.55(4) 80.30(4) 80.80(4) ? O1 Zn O3 1_5565 ? 5_4555 157.11(5) 156.01(6) 157.89(6) ? O1 Zn O3 1_5565 ? 6_6575 94.09(4) 93.67(4) 94.45(4) ? O1 Zn O3 2_6565 ? 5_4555 94.08(4) 93.64(4) 94.45(4) ? O1 Zn O3 2_6565 ? 6_6575 157.13(5) 156.06(6) 157.93(6) ? O3 Zn O3 5_4555 ? 6_6575 98.84(5) 98.58(5) 99.11(5) ? O1 P O2 ? ? ? 103.61(12) 103.42(13) 103.70(12) ? O1 P O2 ? ? 3_7565 103.61(12) 103.42(13) 103.70(12) ? O1 P O2' ? ? ? 104.25(4) 104.13(4) 104.36(3) ? O1 P O2' ? ? 3_7565 104.25(4) 104.13(4) 104.36(3) ? O1 P O3 ? ? ? 112.00(6) 111.95(6) 112.05(6) ? O1 P O3 ? ? 4_5555 112.00(6) 111.95(6) 112.05(6) ? O2 P O2' ? ? ? 11.8(14) 11.8(14) 11.9(14) ? O2 P O2' ? ? 3_7565 30.3(14) 30.2(14) 30.3(14) ? O2 P O3 ? ? ? 90.5(12) 89.6(12) 91.0(12) ? O2 P O3 ? ? 4_5555 125.1(11) 124.6(11) 126.0(11) ? O2 P O2' 3_7565 ? ? 30.3(14) 30.2(14) 30.3(14) ? O2 P O2' 3_7565 ? 3_7565 11.8(14) 11.8(14) 11.9(14) ? O2 P O3 3_7565 ? ? 125.1(11) 124.6(11) 126.0(11) ? O2 P O3 3_7565 ? 4_5555 90.5(12) 89.6(12) 91.0(12) ? O2' P O2' ? ? 3_7565 18.4(3) 18.4(3) 18.4(3) ? O2' P O3 ? ? ? 100.02(19) 98.56(19) 101.49(19) ? O2' P O3 ? ? 4_5555 116.07(19) 114.62(19) 117.53(19) ? O2' P O3 3_7565 ? ? 116.07(19) 114.62(19) 117.53(19) ? O2' P O3 3_7565 ? 4_5555 100.03(19) 98.56(19) 101.49(19) ? O3 P O3 ? ? 4_5555 111.77(7) 111.76(7) 111.77(7) ? Zn O1 Zn 1_5545 ? 3_6565 99.45(3) 99.43(3) 99.46(3) ? Zn O1 P 1_5545 ? ? 129.66(7) 129.08(7) 130.25(7) ? Zn O1 P 3_6565 ? ? 129.66(7) 129.08(7) 130.25(7) ? P O2 P ? ? 2_7565 139(3) 138(3) 139(3) ? P O2 O2' ? ? ? 69.3(14) 68.8(14) 69.5(14) ? P O2 O2' ? ? 3_7565 69.3(14) 68.8(14) 69.5(14) ? P O2 O2' 2_7565 ? ? 69.3(14) 68.8(14) 69.5(14) ? P O2 O2' 2_7565 ? 3_7565 69.3(14) 68.8(14) 69.5(14) ? O2' O2 O2' ? ? 3_7565 0.0(5) 0.0(5) 0.0(5) ? P O2' P ? ? 2_7565 161.6(4) 160.5(4) 162.6(4) ? P O2' O2 ? ? ? 98.9(2) 98.7(2) 99.4(2) ? P O2' O2 ? ? 3_7565 80.5(2) 80.2(2) 80.9(2) ? P O2' O2' ? ? 3_7565 80.8(2) 80.2(2) 81.3(2) ? P O2' O2 2_7565 ? ? 98.9(2) 98.7(2) 99.4(2) ? P O2' O2 2_7565 ? 3_7565 80.5(2) 80.2(2) 81.0(2) ? P O2' O2' 2_7565 ? 3_7565 80.8(2) 80.2(2) 81.3(2) ? O2 O2' O2' ? ? 3_7565 180.0(5) 180.0(5) 180.0(5) ? O2 O2' O2' 3_7565 ? 3_7565 0.0(5) 0.0(5) 0.0(5) ? Zn O3 P 5_5455 ? ? 133.74(8) 132.27(8) 135.25(8) ?