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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 20/07/2009' _journal_date_recd_electronic 2009-08-27 _journal_date_accepted 2010-01-27 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2010 _journal_volume 66 _journal_issue 2 _journal_page_first 130 _journal_page_last 140 _journal_paper_doi https://doi.org/10.1107/S0108768110003393 _journal_paper_category FA _journal_coeditor_code BP5028 _publ_contact_author_name 'van Smaalen, Sander' _publ_contact_author_address ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; _publ_contact_author_email 'smash@uni-bayreuth.de' _publ_contact_author_fax ? _publ_contact_author_phone '+49-921-55-3886' _publ_section_title ;Modulation functions of incommensurately modulated Cr~2~P~2~O~7~ studied by the Maximum Entropy Method (MEM) ; loop_ _publ_author_name _publ_author_address 'Li, Liang' ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; 'Schoenleber, Andreas' ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; data_I _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Cr2 O7 P2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 277.9 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(\a0\g)-1s' 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 7.0192(5) _cell_length_b 8.4063(6) _cell_length_c 4.6264(3) _cell_angle_alpha 90 _cell_angle_beta 108.6111(64) _cell_angle_gamma 90 _cell_volume 258.7078 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.361(1) 0.00000 0.471(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.5667 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 268 _exptl_absorpt_coefficient_mu 4.799 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ;CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta Analytical numeric absorption correction using a multifaceted crystal model. ; _exptl_absorpt_correction_T_min 0.43451 _exptl_absorpt_correction_T_max 0.67729 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 2409 _reflns_number_gt 1433 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0217 _refine_ls_wR_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0568 _refine_ls_goodness_of_fit_ref 1.58 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2409 _refine_ls_number_parameters 170 _refine_ls_number_restraints 0 _refine_ls_number_constraints 46 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 0.48 _refine_diff_density_min -0.47 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 62E1(10) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cr 0.321 0.624 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.102 0.094 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 283 278 0.0157 0.0397 Sat1 '1st-order satellites' 495 455 0.0170 0.0294 Sat2 '2nd-order satellites' 569 421 0.0317 0.0491 Sat3 '3rd-order satellites' 495 183 0.0877 0.1779 Sat4 '4th-order satellites' 567 96 0.1846 0.3704 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P P 0.80672(9) -0.01175(12) 0.58376(17) 0.00636(19) Uani d . 0.4157(14) . . P P(a) 0.80672(9) -0.01175(12) 0.58376(17) 0.0165(17) Uani d . 0.0421(7) . . P P(b) 0.80672(9) -0.01175(12) 0.58376(17) 0.0114(16) Uani d . 0.0421(7) . . O O1 0.63754(19) 0 0.2775(3) 0.0089(4) Uani d . 1 . . O O2 1 -0.0644(3) 0.5 0.0179(6) Uani d . 0.4157(14) . . O O2(a) 1.0014(13) -0.0545(9) 0.532(2) 0.027(3) Uani d . 0.0421(7) . . O O3 0.80628(16) -0.14636(13) 0.7591(3) 0.0130(3) Uani d . 1 . . O O3(a) 0.8438(15) -0.1466(13) 0.729(2) 0.030(4) Uani d . 0.0421(7) . . O O3(b) 0.7622(11) -0.1517(11) 0.772(2) 0.001(2) Uani d . 0.0421(7) . . Cr Cr 0.5 -0.18798(6) 0 0.00790(15) Uani d . 1 . . Cr Cr(a) 0.4749(11) -0.1898(3) 0.019(2) 0.0113(14) Uani d . 0.0423(8) . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol P 0.0053(3) 0.0074(3) 0.0052(3) -0.00064(18) 0 -0.0012(3) P P(a) 0.003(2) 0.027(3) 0.017(3) 0.009(2) 0.000(2) 0.010(3) P P(b) 0.013(2) 0.010(2) 0.006(3) -0.005(2) -0.004(2) 0.021(3) P O1 0.0096(7) 0.0069(6) 0.0083(7) 0 0.0000(5) 0 O O2 0.0090(9) 0.0233(11) 0.0236(10) 0 0.0081(7) 0 O O2(a) 0.011(3) 0.054(6) 0.021(4) -0.004(5) 0.015(3) -0.013(5) O O3 0.0152(6) 0.0099(5) 0.0110(5) 0.0027(4) 0.0002(4) 0.0026(4) O O3(a) 0.036(7) 0.021(5) 0.016(5) 0.009(5) -0.016(5) -0.005(4) O O3(b) -0.002(4) 0.001(3) 0.002(3) 0.004(3) -0.003(3) 0.000(2) O Cr 0.0083(2) 0.0051(2) 0.0073(2) 0 -0.00179(14) 0 Cr Cr(a) 0.016(3) 0.0040(7) 0.010(2) -0.0014(8) -0.0012(16) 0.0006(9) Cr loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 -0.36100 0.47100 2 -0.72200 0.94200 3 -1.08300 1.41300 4 -1.44400 1.88400 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 Px3 P x 3 Py3 P y 3 Pz3 P z 3 Px4 P x 4 Py4 P y 4 Pz4 P z 4 P(a)x1 P(a) x 1 P(a)y1 P(a) y 1 P(a)z1 P(a) z 1 P(a)x2 P(a) x 2 P(a)y2 P(a) y 2 P(a)z2 P(a) z 2 P(a)x3 P(a) x 3 P(a)y3 P(a) y 3 P(a)z3 P(a) z 3 P(a)x4 P(a) x 4 P(a)y4 P(a) y 4 P(a)z4 P(a) z 4 P(b)x1 P(b) x 1 P(b)y1 P(b) y 1 P(b)z1 P(b) z 1 P(b)x2 P(b) x 2 P(b)y2 P(b) y 2 P(b)z2 P(b) z 2 P(b)x3 P(b) x 3 P(b)y3 P(b) y 3 P(b)z3 P(b) z 3 P(b)x4 P(b) x 4 P(b)y4 P(b) y 4 P(b)z4 P(b) z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 Crx1 Cr x 1 Cry1 Cr y 1 Crz1 Cr z 1 Crx2 Cr x 2 Cry2 Cr y 2 Crz2 Cr z 2 Crx3 Cr x 3 Cry3 Cr y 3 Crz3 Cr z 3 Crx4 Cr x 4 Cry4 Cr y 4 Crz4 Cr z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 -0.0026 -0.0029 Py1 -0.0034 0.0032 Pz1 0.0059 0.0045 Px2 -0.0008 -0.0022 Py2 -0.0006 -0.0011 Pz2 0.0011 0.003 Px3 0.0003 -0.0005 Py3 0.0007 0 Pz3 0.0003 0.0002 Px4 0 0.0003 Py4 0 -0.0001 Pz4 0 -0.0002 P(a)x1 -0.0026 -0.0029 P(a)y1 -0.0034 0.0032 P(a)z1 0.0059 0.0045 P(a)x2 -0.0008 -0.0022 P(a)y2 -0.0006 -0.0011 P(a)z2 0.0011 0.003 P(a)x3 0.0003 -0.0005 P(a)y3 0.0007 0 P(a)z3 0.0003 0.0002 P(a)x4 0 0.0003 P(a)y4 0 -0.0001 P(a)z4 0 -0.0002 P(b)x1 -0.0026 -0.0029 P(b)y1 -0.0034 0.0032 P(b)z1 0.0059 0.0045 P(b)x2 -0.0008 -0.0022 P(b)y2 -0.0006 -0.0011 P(b)z2 0.0011 0.003 P(b)x3 0.0003 -0.0005 P(b)y3 0.0007 0 P(b)z3 0.0003 0.0002 P(b)x4 0 0.0003 P(b)y4 0 -0.0001 P(b)z4 0 -0.0002 O1x1 0 0 O1y1 -0.00147(15) 0.00650(15) O1z1 0 0 O1x2 0.00174(16) -0.00535(16) O1y2 0 0 O1z2 -0.0016(2) 0.0005(2) O2x1 0.0059(3) 0 O2y1 0 0.0106(3) O2z1 0.0433(4) 0 O3x1 -0.01698(16) 0.00907(19) O3y1 -0.00274(13) -0.00222(16) O3z1 0.0155(2) -0.0146(3) O3x2 -0.00260(17) -0.00705(16) O3y2 0.00084(14) -0.00064(13) O3z2 0.0041(2) 0.0047(2) O3x3 0.00051(18) -0.00045(16) O3y3 -0.00005(15) -0.00079(12) O3z3 -0.0031(3) -0.0009(2) Crx1 0.01166(6) 0 Cry1 0 0.00209(12) Crz1 -0.01334(7) 0 Crx2 0 -0.00342(5) Cry2 -0.00027(12) 0 Crz2 0 0.00195(6) Crx3 0.00072(7) 0 Cry3 0 -0.00066(11) Crz3 -0.00122(8) 0 Crx4 0 0.00056(9) Cry4 -0.00080(12) 0 Crz4 0 0.00022(10) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id P(a)o1 P(a) 1 P(a)o2 P(a) 2 P(b)o1 P(b) 1 P(b)o2 P(b) 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin P(a)o1 3.1457 -3.976 P(a)o2 -0.6242 0.1476 P(b)o1 3.1461 -3.9765 P(b)o2 0.6245 -0.1476 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 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 CrU111 Cr U11 1 CrU221 Cr U22 1 CrU331 Cr U33 1 CrU121 Cr U12 1 CrU131 Cr U13 1 CrU231 Cr U23 1 CrU112 Cr U11 2 CrU222 Cr U22 2 CrU332 Cr U33 2 CrU122 Cr U12 2 CrU132 Cr U13 2 CrU232 Cr 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 0.0007(3) -0.0016(3) PU121 0.0005(2) 0 PU131 0.00041(17) 0 PU231 0.0010(3) -0.0016(3) O3U111 -0.0046(6) 0.0048(6) O3U221 0.0001(5) 0.0001(5) O3U331 -0.0004(5) 0.0026(5) O3U121 0.0001(4) -0.0004(4) O3U131 0.0034(4) -0.0022(4) O3U231 -0.0001(4) 0.0000(4) CrU111 0 -0.0004(2) CrU221 0 -0.00007(19) CrU331 0 0.00131(19) CrU121 0.00024(12) 0 CrU131 0 0.00070(15) CrU231 -0.00011(11) 0 CrU112 0.0019(2) 0 CrU222 -0.00020(19) 0 CrU332 0.00087(19) 0 CrU122 0 -0.00025(12) CrU132 -0.00055(16) 0 CrU232 0 -0.00015(12) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O3 -0.0327 -0.0044 0.0057 0.69197(13) 0.9157(14) Cr -0.0238 0 0.0133 0.25 0.9154(15) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w P 0.85681(8) 0.4157(14) P(a) 1.10681(15) 0.0843(14) P(b) 0.60681(15) 0.0843(14) O2 0.75 0.4157(14) O2(a) 1.0147(10) 0.0843(14) O3(a) 1.1644(13) 0.0843(14) O3(b) 1.2140(10) 0.0843(14) Cr(a) 0.7679(11) 0.0846(15) 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av P O1 . . yes 1.5423(16) 1.5213(16) 1.5348(16) P O1 . 2_656 yes 3.449(2) 3.288(2) 3.389(2) P O2 . . yes 1.640(3) 1.553(3) 1.597(3) P O3 . . yes 1.537(4) 1.495(4) 1.516(4) P O3 . 2_757 yes 3.582(3) 3.466(3) 3.491(3) P O3 . 6_656 yes 3.498(4) 3.378(4) 3.468(4) P O3 . 3_756 yes 3.737(4) 3.454(4) 3.542(4) P O3 . 7_646 yes 3.320(4) 3.202(4) 3.253(4) P O3 . 4_555 yes 1.500(4) 1.461(4) 1.484(4) Cr O1 . . yes 2.106(3) 2.051(2) 2.080(2) Cr O1 . 2_655 yes 2.106(3) 2.051(2) 2.080(2) Cr O2 . 7_645 yes 3.396(5) 3.093(5) 3.193(6) Cr O2 . 7_646 yes 3.395(5) 3.093(5) 3.190(6) Cr O3 . 1_554 yes 3.428(4) 2.380(5) 2.708(4) Cr O3 . . yes 3.544(3) 3.489(3) 3.513(3) Cr O3 . 2_655 yes 3.544(3) 3.489(3) 3.513(3) Cr O3 . 2_656 yes 3.428(4) 2.380(5) 2.716(4) Cr O3 . 3_656 yes 4.084(4) 3.594(4) 3.950(4) Cr O3 . 7_646 yes 2.049(4) 1.974(4) 2.024(4) Cr O3 . 4_554 yes 4.084(4) 3.594(4) 3.946(4) Cr O3 . 8_444 yes 2.049(4) 1.974(4) 2.024(4) 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_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O1 P O1 . . 2_656 yes 75.16(8) 68.12(8) 71.57(8) O1 P O2 . . . yes 109.88(9) 99.57(9) 105.03(9) O1 P O3 . . . yes 112.45(14) 110.09(14) 111.24(14) O1 P O3 . . 2_757 yes 165.49(9) 162.73(9) 164.43(9) O1 P O3 . . 6_656 yes 64.99(8) 61.34(8) 62.67(8) O1 P O3 . . 3_756 yes 96.30(9) 87.35(9) 91.80(9) O1 P O3 . . 7_646 yes 66.62(8) 64.72(8) 65.47(8) O1 P O3 . . 4_555 yes 114.29(15) 110.74(14) 111.48(14) O1 P O2 2_656 . . yes 168.2(4) 162.5(4) 164.8(4) O1 P O3 2_656 . . yes 69.78(15) 65.34(15) 66.44(15) O1 P O3 2_656 . 2_757 yes 109.00(8) 105.73(8) 106.69(8) O1 P O3 2_656 . 6_656 yes 94.32(8) 86.62(7) 89.39(7) O1 P O3 2_656 . 3_756 yes 155.83(6) 149.68(7) 151.59(7) O1 P O3 2_656 . 7_646 yes 99.29(8) 83.42(8) 89.02(8) O1 P O3 2_656 . 4_555 yes 86.72(16) 75.25(16) 82.65(16) O2 P O3 . . . yes 105.4(3) 101.0(3) 103.1(3) O2 P O3 . . 2_757 yes 76.97(12) 66.69(13) 72.64(11) O2 P O3 . . 6_656 yes 105.1(2) 92.8(2) 101.8(3) O2 P O3 . . 3_756 yes 43.0(3) 33.3(2) 40.4(3) O2 P O3 . . 7_646 yes 79.6(2) 69.9(3) 76.7(3) O2 P O3 . . 4_555 yes 112.3(3) 110.6(3) 111.4(3) O3 P O3 . . 2_757 yes 57.14(13) 53.58(14) 55.86(14) O3 P O3 . . 6_656 yes 163.10(18) 153.07(17) 155.15(17) O3 P O3 . . 3_756 yes 144.76(16) 134.39(16) 141.93(16) O3 P O3 . . 7_646 yes 66.57(15) 59.62(15) 62.35(15) O3 P O3 . . 4_555 yes 114.9(2) 112.7(2) 113.9(2) O3 P O3 2_757 . 6_656 yes 134.81(8) 131.53(8) 132.76(8) O3 P O3 2_757 . 3_756 yes 97.58(9) 90.64(9) 95.31(9) O3 P O3 2_757 . 7_646 yes 100.82(8) 97.24(9) 99.13(9) O3 P O3 2_757 . 4_555 yes 84.97(14) 82.48(14) 83.19(14) O3 P O3 6_656 . 3_756 yes 64.90(9) 61.62(9) 62.28(9) O3 P O3 6_656 . 7_646 yes 127.01(8) 123.40(9) 125.58(8) O3 P O3 6_656 . 4_555 yes 57.01(15) 53.44(15) 54.57(15) O3 P O3 3_756 . 7_646 yes 110.22(10) 94.92(10) 104.97(10) O3 P O3 3_756 . 4_555 yes 90.17(17) 78.74(18) 82.33(18) O3 P O3 7_646 . 4_555 yes 177.47(15) 169.49(17) 171.90(17) O1 Cr O1 . . 2_655 yes 81.47(8) 78.90(8) 79.97(9) O1 Cr O2 . . 7_645 yes 147.92(10) 138.84(11) 141.29(11) O1 Cr O2 . . 7_646 yes 100.07(14) 94.16(16) 96.17(15) O1 Cr O3 . . 1_554 yes 89.27(11) 76.20(9) 83.84(10) O1 Cr O3 . . . yes 45.23(7) 44.04(7) 44.68(7) O1 Cr O3 . . 2_655 yes 125.22(9) 121.91(10) 123.74(10) O1 Cr O3 . . 2_656 yes 90.95(11) 79.31(9) 85.74(10) O1 Cr O3 . . 3_656 yes 63.98(8) 52.16(7) 57.50(8) O1 Cr O3 . . 7_646 yes 97.03(11) 92.83(11) 95.21(11) O1 Cr O3 . . 4_554 yes 62.25(8) 50.61(8) 55.71(8) O1 Cr O3 . . 8_444 yes 169.28(14) 160.25(15) 165.18(14) O1 Cr O2 2_655 . 7_645 yes 100.04(15) 94.16(16) 96.08(15) O1 Cr O2 2_655 . 7_646 yes 147.88(10) 138.84(11) 141.23(11) O1 Cr O3 2_655 . 1_554 yes 90.95(11) 79.31(9) 85.88(10) O1 Cr O3 2_655 . . yes 125.22(9) 121.91(10) 123.70(10) O1 Cr O3 2_655 . 2_655 yes 45.23(7) 44.04(7) 44.68(7) O1 Cr O3 2_655 . 2_656 yes 89.27(11) 76.19(9) 83.70(10) O1 Cr O3 2_655 . 3_656 yes 62.25(8) 50.61(8) 55.62(8) O1 Cr O3 2_655 . 7_646 yes 169.29(14) 160.25(15) 165.25(14) O1 Cr O3 2_655 . 4_554 yes 63.98(8) 52.16(7) 57.58(8) O1 Cr O3 2_655 . 8_444 yes 97.03(11) 92.82(11) 95.21(11) O2 Cr O3 7_645 . 1_554 yes 64.41(10) 61.23(11) 62.36(10) O2 Cr O3 7_645 . . yes 132.32(9) 126.96(9) 129.94(10) O2 Cr O3 7_645 . 2_655 yes 59.29(11) 54.51(11) 58.14(10) O2 Cr O3 7_645 . 2_656 yes 130.22(11) 125.32(12) 128.61(11) O2 Cr O3 7_645 . 3_656 yes 152.73(8) 143.02(6) 146.14(8) O2 Cr O3 7_645 . 7_646 yes 78.11(13) 74.49(14) 77.34(15) O2 Cr O3 7_645 . 8_444 yes 51.37(13) 46.30(14) 49.78(14) O2 Cr O3 7_646 . 1_554 yes 130.22(11) 125.34(12) 128.64(11) O2 Cr O3 7_646 . . yes 59.29(11) 54.53(11) 58.11(10) O2 Cr O3 7_646 . 2_655 yes 132.32(9) 126.96(9) 129.86(10) O2 Cr O3 7_646 . 2_656 yes 64.44(10) 61.23(11) 62.41(10) O2 Cr O3 7_646 . 7_646 yes 51.37(13) 46.33(14) 49.81(14) O2 Cr O3 7_646 . 4_554 yes 152.74(8) 143.02(7) 146.34(8) O2 Cr O3 7_646 . 8_444 yes 78.11(13) 74.45(14) 77.28(15) O3 Cr O3 1_554 . . yes 104.58(10) 89.54(10) 94.28(10) O3 Cr O3 1_554 . 2_655 yes 87.69(9) 74.64(8) 84.08(10) O3 Cr O3 1_554 . 2_656 yes 166.6(2) 163.46(13) 165.27(14) O3 Cr O3 1_554 . 3_656 yes 131.44(12) 118.97(11) 126.88(12) O3 Cr O3 1_554 . 7_646 yes 84.17(14) 78.51(15) 80.31(15) O3 Cr O3 1_554 . 4_554 yes 44.63(11) 34.72(11) 38.15(10) O3 Cr O3 1_554 . 8_444 yes 112.06(14) 106.47(15) 110.03(15) O3 Cr O3 . . 2_655 yes 168.06(11) 165.38(10) 167.09(11) O3 Cr O3 . . 2_656 yes 87.65(9) 74.64(9) 83.97(10) O3 Cr O3 . . 3_656 yes 85.66(8) 75.70(8) 82.62(8) O3 Cr O3 . . 7_646 yes 57.13(12) 53.74(12) 55.04(12) O3 Cr O3 . . 4_554 yes 96.93(9) 85.89(8) 88.75(8) O3 Cr O3 . . 8_444 yes 137.26(13) 131.47(14) 135.67(14) O3 Cr O3 2_655 . 2_656 yes 104.58(10) 89.54(10) 94.16(10) O3 Cr O3 2_655 . 3_656 yes 96.93(9) 85.89(8) 88.67(8) O3 Cr O3 2_655 . 7_646 yes 137.26(13) 131.46(14) 135.74(14) O3 Cr O3 2_655 . 4_554 yes 85.66(8) 75.70(8) 82.69(8) O3 Cr O3 2_655 . 8_444 yes 57.13(12) 53.75(12) 55.01(12) O3 Cr O3 2_656 . 3_656 yes 44.63(11) 34.72(11) 38.09(10) O3 Cr O3 2_656 . 7_646 yes 112.06(14) 106.47(15) 110.09(15) O3 Cr O3 2_656 . 4_554 yes 131.44(12) 118.96(11) 126.82(12) O3 Cr O3 2_656 . 8_444 yes 84.17(14) 78.51(15) 80.37(15) O3 Cr O3 3_656 . 7_646 yes 133.86(13) 131.06(13) 132.66(13) O3 Cr O3 3_656 . 4_554 yes 92.93(8) 79.09(10) 89.35(9) O3 Cr O3 3_656 . 8_444 yes 112.79(13) 104.20(13) 108.13(13) O3 Cr O3 7_646 . 4_554 yes 112.79(13) 104.20(13) 108.11(13) O3 Cr O3 7_646 . 8_444 yes 94.79(16) 91.21(16) 92.52(16) O3 Cr O3 4_554 . 8_444 yes 133.86(13) 131.04(13) 132.66(13) data_B _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Cr2 O7 P2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 277.9 _chemical_melting_point ? _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 7.0192(5) _cell_length_b 8.4063(6) _cell_length_c 4.6264(3) _cell_angle_alpha 90 _cell_angle_beta 108.6111(64) _cell_angle_gamma 90 _cell_volume 258.7078 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.361(1) 0.00000 0.471(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.5667 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 268.0 _exptl_absorpt_coefficient_mu 4.799 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ;CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta Analytical numeric absorption correction using a multifaceted crystal model. ; _exptl_absorpt_correction_T_min 0.43451 _exptl_absorpt_correction_T_max 0.67729 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total ? _reflns_number_gt ? _reflns_threshold_expression ? _refine_ls_structure_factor_coef ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_goodness_of_fit_ref ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_diff_density_max 0.53 _refine_diff_density_min -0.48 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 594.45 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 283 278 0.0165 0.0408 Sat1 '1st-order satellites' 495 455 0.0177 0.0308 Sat2 '2nd-order satellites' 569 421 0.0330 0.0498 Sat3 '3rd-order satellites' 495 183 0.0906 0.1822 Sat4 '4th-order satellites' 567 96 0.1962 0.3688 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cr 0.321 0.624 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.102 0.094 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P P 0.802777 -0.019373 0.583385 0.0059 Uani d . 0.416 . . P P(a) 0.78983 -0.015268 0.57442 0.0073 Uani d . 0.042 . . P P(b) 0.819682 0.005666 0.588919 0.0033 Uani d . 0.042 . . O O1 0.637449 0 0.277283 0.0087 Uani d . 1 . . O O2 1 -0.064282 0.5 0.0176 Uani d . 0.416 . . O O2(a) 1.000445 -0.054036 0.530873 0.0264 Uani d . 0.042 . . O O3 0.806158 -0.146553 0.758822 0.0129 Uani d . 1 . . O O3(a) 0.842688 -0.147832 0.731592 0.0294 Uani d . 0.042 . . O O3(b) 0.761605 -0.149954 0.771546 0.0012 Uani d . 0.042 . . Cr Cr 0.5 -0.187867 0 0.0077 Uani d . 1 . . Cr Cr(a) 0.474309 -0.189819 0.018535 0.0113 Uani d . 0.0418 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol P 0.005593 0.005891 0.004706 -0.00034 -0.000391 0.000052 P P(a) -0.000148 0.007406 0.01524 -0.006225 0.003177 -0.013938 P P(b) -0.007628 0.002302 0.008033 -0.004147 -0.009847 -0.002724 P O1 0.009786 0.006013 0.008194 0 -0.000218 0 O O2 0.008582 0.023118 0.023054 0 0.007945 0 O O2(a) 0.009804 0.054417 0.021878 -0.000069 0.014969 -0.010542 O O3 0.01492 0.009897 0.011161 0.002627 0.000389 0.002558 O O3(a) 0.03646 0.011932 0.019891 0.01184 -0.019054 -0.00522 O O3(b) -0.002903 0.003676 0.000273 0.004606 -0.004163 -0.002141 O Cr 0.008253 0.00475 0.0072 0 -0.001756 0 Cr Cr(a) 0.01418 0.003552 0.012183 -0.001728 -0.001452 0.000734 Cr loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 -0.36100 0.47100 2 -0.72200 0.94200 3 -1.08300 1.41300 4 -1.44400 1.88400 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 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 Crx1 Cr x 1 Cry1 Cr y 1 Crz1 Cr z 1 Crx2 Cr x 2 Cry2 Cr y 2 Crz2 Cr z 2 Crx3 Cr x 3 Cry3 Cr y 3 Crz3 Cr z 3 Crx4 Cr x 4 Cry4 Cr y 4 Crz4 Cr z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 0.0013 -0.01 Py1 0.0044 -0.0083 Pz1 0.0061 0.0051 Px2 0.0023 0.0019 Py2 0.0062 0.0051 Pz2 0.0015 0.0031 O1x1 0 0 O1y1 -0.0014 0.0064 O1z1 0 0 O1x2 0.0017 -0.0054 O1y2 0 0 O1z2 -0.0017 0.0004 O2x1 0.0062 0 O2y1 0 0.0109 O2z1 0.0439 0 O3x1 -0.017 0.009 O3y1 -0.0027 -0.0024 O3z1 0.0155 -0.015 O3x2 -0.0026 -0.0071 O3y2 0.0008 -0.0008 O3z2 0.0045 0.0044 O3x3 0.0011 -0.0005 O3y3 0.0002 -0.001 O3z3 -0.0022 -0.0006 Crx1 0.0117 0 Cry1 0 0.0019 Crz1 -0.0134 0 Crx2 0 -0.0034 Cry2 -0.0005 0 Crz2 0 0.0019 Crx3 0.0008 0 Cry3 0 -0.0003 Crz3 -0.0013 0 Crx4 0 0.0005 Cry4 -0.0004 0 Crz4 0 0.0004 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 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 CrU111 Cr U11 1 CrU221 Cr U22 1 CrU331 Cr U33 1 CrU121 Cr U12 1 CrU131 Cr U13 1 CrU231 Cr U23 1 CrU112 Cr U11 2 CrU222 Cr U22 2 CrU332 Cr U33 2 CrU122 Cr U12 2 CrU132 Cr U13 2 CrU232 Cr U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PU111 -0.000443 -0.000013 PU221 0.001083 0.000276 PU331 0.001311 -0.002131 PU121 0.000133 0.000429 PU131 0.000992 -0.000545 PU231 -0.000368 -0.000607 O3U111 -0.004768 0.004802 O3U221 0.000012 0.000196 O3U331 -0.00037 0.002744 O3U121 -0.00012 -0.000073 O3U131 0.003258 -0.002039 O3U231 0.000005 0.000215 CrU111 0 -0.000499 CrU221 0 -0.000102 CrU331 0 0.001606 CrU121 0.000208 0 CrU131 0 0.000706 CrU231 -0.000123 0 CrU112 0.00173 0 CrU222 -0.000162 0 CrU332 0.001193 0 CrU122 0 -0.000285 CrU132 -0.000582 0 CrU232 0 -0.000086 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O3 -0.0327 -0.0044 0.0057 0.6919 0.916 Cr -0.0238 0 0.0133 0.25 0.9163 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w P 0.8606 0.416 P(a) 1.1109 0.084 P(b) 1.107 0.084 O2 0.75 0.416 O2(a) 1.0144 0.084 O3(a) 1.1659 0.084 O3(b) 1.214 0.084 Cr(a) 0.768 0.0837 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av P O1 . . yes 1.55(9) 1.49(9) 1.53(8) P O1 . 2_656 yes 3.46(11) 3.25(10) 3.39(10) P O2 . . yes 1.60(13) 1.58(10) 1.60(10) P O3 . . yes 1.55(14) 1.44(9) 1.51(12) P O3 . 2_757 yes 3.57(7) 3.46(10) 3.49(9) P O3 . 6_656 yes 3.55(14) 3.43(16) 3.47(13) P O3 . 3_756 yes 3.75(8) 3.45(12) 3.54(11) P O3 . 7_646 yes 3.28(16) 3.15(14) 3.24(13) P O3 . 4_555 yes 1.61(14) 1.45(16) 1.49(13) Cr O1 . . yes 2.104(3) 2.046(2) 2.079(2) Cr O1 . 2_655 yes 2.104(3) 2.046(2) 2.080(2) Cr O2 . 7_645 yes 3.403(5) 3.091(5) 3.194(6) Cr O2 . 7_646 yes 3.402(5) 3.091(5) 3.191(6) Cr O3 . 1_554 yes 3.431(5) 2.378(5) 2.708(4) Cr O3 . . yes 3.536(3) 3.490(3) 3.512(3) Cr O3 . 2_655 yes 3.536(3) 3.490(3) 3.511(3) Cr O3 . 2_656 yes 3.431(5) 2.378(5) 2.716(4) Cr O3 . 3_656 yes 4.086(4) 3.594(4) 3.950(4) Cr O3 . 7_646 yes 2.048(4) 1.984(4) 2.024(4) Cr O3 . 4_554 yes 4.086(4) 3.594(4) 3.947(4) Cr O3 . 8_444 yes 2.048(4) 1.984(4) 2.023(4) 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_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O1 P O1 . . 2_656 yes 76(4) 68(4) 72(3) O1 P O2 . . . yes 111(7) 102(5) 105(7) O1 P O3 . . . yes 117(7) 109(7) 112(6) O1 P O3 . . 2_757 yes 169(8) 163(8) 165(7) O1 P O3 . . 6_656 yes 64(5) 59(5) 62(4) O1 P O3 . . 3_756 yes 96(5) 87(5) 92(5) O1 P O3 . . 7_646 yes 71(5) 64(5) 66(4) O1 P O3 . . 4_555 yes 113(9) 108(8) 111(7) O1 P O2 2_656 . . yes 172(6) 162(8) 165(7) O1 P O3 2_656 . . yes 69(3) 65(3) 66(3) O1 P O3 2_656 . 2_757 yes 109(2) 106(3) 107(3) O1 P O3 2_656 . 6_656 yes 92.7(19) 86(3) 89(3) O1 P O3 2_656 . 3_756 yes 154(4) 149(4) 151(4) O1 P O3 2_656 . 7_646 yes 102(3) 83(3) 89(2) O1 P O3 2_656 . 4_555 yes 87(6) 76(4) 83(4) O2 P O3 . . . yes 109(5) 101(7) 103(7) O2 P O3 . . 2_757 yes 78(2) 66(3) 73(3) O2 P O3 . . 6_656 yes 105(6) 91(4) 102(5) O2 P O3 . . 3_756 yes 43(3) 31(2) 40(3) O2 P O3 . . 7_646 yes 82(4) 69(5) 77(5) O2 P O3 . . 4_555 yes 114(7) 105(6) 111(6) O3 P O3 . . 2_757 yes 57(3) 53.5(19) 56(3) O3 P O3 . . 6_656 yes 160(5) 153(5) 155(6) O3 P O3 . . 3_756 yes 145(5) 137(4) 142(5) O3 P O3 . . 7_646 yes 68(5) 60(5) 63(4) O3 P O3 . . 4_555 yes 115(9) 112(7) 114(7) O3 P O3 2_757 . 6_656 yes 135(4) 129(2) 133(3) O3 P O3 2_757 . 3_756 yes 98(2) 90.7(13) 95.3(19) O3 P O3 2_757 . 7_646 yes 101(3) 98(4) 99(3) O3 P O3 2_757 . 4_555 yes 84(4) 82(2) 83(3) O3 P O3 6_656 . 3_756 yes 64(2) 60.9(15) 62(2) O3 P O3 6_656 . 7_646 yes 127(2) 123(3) 126(3) O3 P O3 6_656 . 4_555 yes 56(4) 53(3) 54(4) O3 P O3 3_756 . 7_646 yes 110(3) 95(3) 105(3) O3 P O3 3_756 . 4_555 yes 87(5) 79(4) 82(4) O3 P O3 7_646 . 4_555 yes 178(5) 170(4) 172(5) O1 Cr O1 . . 2_655 yes 81.69(9) 78.94(8) 79.93(9) O1 Cr O2 . . 7_645 yes 147.96(10) 138.76(12) 141.29(11) O1 Cr O2 . . 7_646 yes 100.24(15) 94.13(16) 96.20(15) O1 Cr O3 . . 1_554 yes 89.29(11) 76.41(9) 83.86(11) O1 Cr O3 . . . yes 45.31(8) 44.03(7) 44.72(7) O1 Cr O3 . . 2_655 yes 125.28(10) 122.05(10) 123.75(10) O1 Cr O3 . . 2_656 yes 90.99(11) 79.26(9) 85.76(10) O1 Cr O3 . . 3_656 yes 64.05(8) 52.09(8) 57.48(8) O1 Cr O3 . . 7_646 yes 97.00(11) 92.79(11) 95.19(11) O1 Cr O3 . . 4_554 yes 62.33(8) 50.67(8) 55.71(8) O1 Cr O3 . . 8_444 yes 169.24(15) 160.22(15) 165.17(15) O1 Cr O2 2_655 . 7_645 yes 100.21(15) 94.13(16) 96.10(15) O1 Cr O2 2_655 . 7_646 yes 147.91(10) 138.76(12) 141.23(11) O1 Cr O3 2_655 . 1_554 yes 90.99(11) 79.26(9) 85.89(11) O1 Cr O3 2_655 . . yes 125.27(10) 122.05(10) 123.71(10) O1 Cr O3 2_655 . 2_655 yes 45.31(8) 44.03(7) 44.72(7) O1 Cr O3 2_655 . 2_656 yes 89.30(11) 76.40(9) 83.72(11) O1 Cr O3 2_655 . 3_656 yes 62.33(8) 50.67(8) 55.63(8) O1 Cr O3 2_655 . 7_646 yes 169.26(15) 160.22(15) 165.23(15) O1 Cr O3 2_655 . 4_554 yes 64.05(8) 52.09(8) 57.55(8) O1 Cr O3 2_655 . 8_444 yes 97.00(11) 92.78(11) 95.19(11) O2 Cr O3 7_645 . 1_554 yes 64.37(10) 61.19(11) 62.31(11) O2 Cr O3 7_645 . . yes 132.36(10) 126.78(10) 129.93(10) O2 Cr O3 7_645 . 2_655 yes 59.30(12) 54.51(11) 58.12(10) O2 Cr O3 7_645 . 2_656 yes 130.25(11) 125.17(12) 128.60(11) O2 Cr O3 7_645 . 3_656 yes 152.92(8) 143.07(7) 146.18(8) O2 Cr O3 7_645 . 7_646 yes 78.09(13) 74.37(14) 77.37(15) O2 Cr O3 7_645 . 8_444 yes 51.51(14) 46.25(14) 49.81(14) O2 Cr O3 7_646 . 1_554 yes 130.25(11) 125.18(12) 128.63(11) O2 Cr O3 7_646 . . yes 59.30(12) 54.53(11) 58.10(10) O2 Cr O3 7_646 . 2_655 yes 132.36(10) 126.77(10) 129.84(10) O2 Cr O3 7_646 . 2_656 yes 64.40(10) 61.19(11) 62.36(11) O2 Cr O3 7_646 . 7_646 yes 51.51(14) 46.28(14) 49.84(14) O2 Cr O3 7_646 . 4_554 yes 152.93(8) 143.07(7) 146.38(8) O2 Cr O3 7_646 . 8_444 yes 78.09(13) 74.33(14) 77.30(15) O3 Cr O3 1_554 . . yes 104.58(10) 89.55(10) 94.31(10) O3 Cr O3 1_554 . 2_655 yes 87.60(9) 74.65(9) 84.07(10) O3 Cr O3 1_554 . 2_656 yes 166.7(2) 163.83(13) 165.31(14) O3 Cr O3 1_554 . 3_656 yes 131.39(12) 119.20(11) 126.90(12) O3 Cr O3 1_554 . 7_646 yes 84.21(14) 78.50(15) 80.29(15) O3 Cr O3 1_554 . 4_554 yes 44.69(11) 34.72(11) 38.19(10) O3 Cr O3 1_554 . 8_444 yes 112.05(14) 106.51(16) 110.01(15) O3 Cr O3 . . 2_655 yes 168.12(11) 165.30(11) 167.14(11) O3 Cr O3 . . 2_656 yes 87.56(9) 74.65(9) 83.96(10) O3 Cr O3 . . 3_656 yes 85.68(8) 75.90(8) 82.63(8) O3 Cr O3 . . 7_646 yes 57.06(13) 53.86(12) 54.98(12) O3 Cr O3 . . 4_554 yes 97.09(9) 85.90(8) 88.78(9) O3 Cr O3 . . 8_444 yes 137.26(14) 131.49(14) 135.68(14) O3 Cr O3 2_655 . 2_656 yes 104.58(10) 89.55(11) 94.18(10) O3 Cr O3 2_655 . 3_656 yes 97.09(9) 85.90(8) 88.70(9) O3 Cr O3 2_655 . 7_646 yes 137.26(14) 131.49(14) 135.75(14) O3 Cr O3 2_655 . 4_554 yes 85.68(8) 75.90(8) 82.69(8) O3 Cr O3 2_655 . 8_444 yes 57.06(13) 53.86(12) 54.96(12) O3 Cr O3 2_656 . 3_656 yes 44.69(11) 34.72(11) 38.13(10) O3 Cr O3 2_656 . 7_646 yes 112.05(14) 106.51(16) 110.07(15) O3 Cr O3 2_656 . 4_554 yes 131.39(12) 119.20(11) 126.85(12) O3 Cr O3 2_656 . 8_444 yes 84.21(14) 78.50(15) 80.35(15) O3 Cr O3 3_656 . 7_646 yes 133.78(13) 130.95(13) 132.63(13) O3 Cr O3 3_656 . 4_554 yes 92.86(8) 79.19(10) 89.34(9) O3 Cr O3 3_656 . 8_444 yes 112.88(13) 104.14(13) 108.13(13) O3 Cr O3 7_646 . 4_554 yes 112.88(14) 104.14(13) 108.11(13) O3 Cr O3 7_646 . 8_444 yes 94.80(16) 91.41(16) 92.59(16) O3 Cr O3 4_554 . 8_444 yes 133.78(13) 130.96(13) 132.62(13) data_M _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Cr2 O7 P2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 277.9 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(\a0\g)-1s' 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 7.0192(5) _cell_length_b 8.4063(6) _cell_length_c 4.6264(3) _cell_angle_alpha 90 _cell_angle_beta 108.6111(64) _cell_angle_gamma 90 _cell_volume 258.7078 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.361(1) 0.00000 0.471(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.5667 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 268 _exptl_absorpt_coefficient_mu 4.799 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ;CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta Analytical numeric absorption correction using a multifaceted crystal model. ; _exptl_absorpt_correction_T_min 0.43451 _exptl_absorpt_correction_T_max 0.67729 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 2409 _reflns_number_gt 1433 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0217 _refine_ls_wR_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0568 _refine_ls_goodness_of_fit_ref 1.58 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2409 _refine_ls_number_parameters 170 _refine_ls_number_restraints 0 _refine_ls_number_constraints 46 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 0.48 _refine_diff_density_min -0.47 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 62E1(10) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cr 0.321 0.624 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.102 0.094 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 283 278 0.0157 0.0397 Sat1 '1st-order satellites' 495 455 0.0170 0.0294 Sat2 '2nd-order satellites' 569 421 0.0317 0.0491 Sat3 '3rd-order satellites' 495 183 0.0877 0.1779 Sat4 '4th-order satellites' 567 96 0.1846 0.3704 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P P 0.80672(9) -0.01175(12) 0.58376(17) 0.00636(19) Uani d . 0.4157(14) . . P P(a) 0.80672(9) -0.01175(12) 0.58376(17) 0.0165(17) Uani d . 0.0421(7) . . P P(b) 0.80672(9) -0.01175(12) 0.58376(17) 0.0114(16) Uani d . 0.0421(7) . . O O1 0.63754(19) 0 0.2775(3) 0.0089(4) Uani d . 1 . . O O2 1 -0.0644(3) 0.5 0.0179(6) Uani d . 0.4157(14) . . O O2(a) 1.0014(13) -0.0545(9) 0.532(2) 0.027(3) Uani d . 0.0421(7) . . O O3 0.80628(16) -0.14636(13) 0.7591(3) 0.0130(3) Uani d . 1 . . O O3(a) 0.8438(15) -0.1466(13) 0.729(2) 0.030(4) Uani d . 0.0421(7) . . O O3(b) 0.7622(11) -0.1517(11) 0.772(2) 0.001(2) Uani d . 0.0421(7) . . Cr Cr 0.5 -0.18798(6) 0 0.00790(15) Uani d . 1 . . Cr Cr(a) 0.4749(11) -0.1898(3) 0.019(2) 0.0113(14) Uani d . 0.0423(8) . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol P 0.0053(3) 0.0074(3) 0.0052(3) -0.00064(18) 0 -0.0012(3) P P(a) 0.003(2) 0.027(3) 0.017(3) 0.009(2) 0.000(2) 0.010(3) P P(b) 0.013(2) 0.010(2) 0.006(3) -0.005(2) -0.004(2) 0.021(3) P O1 0.0096(7) 0.0069(6) 0.0083(7) 0 0.0000(5) 0 O O2 0.0090(9) 0.0233(11) 0.0236(10) 0 0.0081(7) 0 O O2(a) 0.011(3) 0.054(6) 0.021(4) -0.004(5) 0.015(3) -0.013(5) O O3 0.0152(6) 0.0099(5) 0.0110(5) 0.0027(4) 0.0002(4) 0.0026(4) O O3(a) 0.036(7) 0.021(5) 0.016(5) 0.009(5) -0.016(5) -0.005(4) O O3(b) -0.002(4) 0.001(3) 0.002(3) 0.004(3) -0.003(3) 0.000(2) O Cr 0.0083(2) 0.0051(2) 0.0073(2) 0 -0.00179(14) 0 Cr Cr(a) 0.016(3) 0.0040(7) 0.010(2) -0.0014(8) -0.0012(16) 0.0006(9) Cr loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 -0.36100 0.47100 2 -0.72200 0.94200 3 -1.08300 1.41300 4 -1.44400 1.88400 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 Px3 P x 3 Py3 P y 3 Pz3 P z 3 Px4 P x 4 Py4 P y 4 Pz4 P z 4 P(a)x1 P(a) x 1 P(a)y1 P(a) y 1 P(a)z1 P(a) z 1 P(a)x2 P(a) x 2 P(a)y2 P(a) y 2 P(a)z2 P(a) z 2 P(a)x3 P(a) x 3 P(a)y3 P(a) y 3 P(a)z3 P(a) z 3 P(a)x4 P(a) x 4 P(a)y4 P(a) y 4 P(a)z4 P(a) z 4 P(b)x1 P(b) x 1 P(b)y1 P(b) y 1 P(b)z1 P(b) z 1 P(b)x2 P(b) x 2 P(b)y2 P(b) y 2 P(b)z2 P(b) z 2 P(b)x3 P(b) x 3 P(b)y3 P(b) y 3 P(b)z3 P(b) z 3 P(b)x4 P(b) x 4 P(b)y4 P(b) y 4 P(b)z4 P(b) z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 Crx1 Cr x 1 Cry1 Cr y 1 Crz1 Cr z 1 Crx2 Cr x 2 Cry2 Cr y 2 Crz2 Cr z 2 Crx3 Cr x 3 Cry3 Cr y 3 Crz3 Cr z 3 Crx4 Cr x 4 Cry4 Cr y 4 Crz4 Cr z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Px1 -0.0026 -0.0029 Py1 -0.0034 0.0032 Pz1 0.0059 0.0045 Px2 -0.0008 -0.0022 Py2 -0.0006 -0.0011 Pz2 0.0011 0.003 Px3 0.0003 -0.0005 Py3 0.0007 0 Pz3 0.0003 0.0002 Px4 0 0.0003 Py4 0 -0.0001 Pz4 0 -0.0002 P(a)x1 -0.0026 -0.0029 P(a)y1 -0.0034 0.0032 P(a)z1 0.0059 0.0045 P(a)x2 -0.0008 -0.0022 P(a)y2 -0.0006 -0.0011 P(a)z2 0.0011 0.003 P(a)x3 0.0003 -0.0005 P(a)y3 0.0007 0 P(a)z3 0.0003 0.0002 P(a)x4 0 0.0003 P(a)y4 0 -0.0001 P(a)z4 0 -0.0002 P(b)x1 -0.0026 -0.0029 P(b)y1 -0.0034 0.0032 P(b)z1 0.0059 0.0045 P(b)x2 -0.0008 -0.0022 P(b)y2 -0.0006 -0.0011 P(b)z2 0.0011 0.003 P(b)x3 0.0003 -0.0005 P(b)y3 0.0007 0 P(b)z3 0.0003 0.0002 P(b)x4 0 0.0003 P(b)y4 0 -0.0001 P(b)z4 0 -0.0002 O1x1 0 0 O1y1 -0.00147(15) 0.00650(15) O1z1 0 0 O1x2 0.00174(16) -0.00535(16) O1y2 0 0 O1z2 -0.0016(2) 0.0005(2) O2x1 0.0059(3) 0 O2y1 0 0.0106(3) O2z1 0.0433(4) 0 O3x1 -0.01698(16) 0.00907(19) O3y1 -0.00274(13) -0.00222(16) O3z1 0.0155(2) -0.0146(3) O3x2 -0.00260(17) -0.00705(16) O3y2 0.00084(14) -0.00064(13) O3z2 0.0041(2) 0.0047(2) O3x3 0.00051(18) -0.00045(16) O3y3 -0.00005(15) -0.00079(12) O3z3 -0.0031(3) -0.0009(2) Crx1 0.01166(6) 0 Cry1 0 0.00209(12) Crz1 -0.01334(7) 0 Crx2 0 -0.00342(5) Cry2 -0.00027(12) 0 Crz2 0 0.00195(6) Crx3 0.00072(7) 0 Cry3 0 -0.00066(11) Crz3 -0.00122(8) 0 Crx4 0 0.00056(9) Cry4 -0.00080(12) 0 Crz4 0 0.00022(10) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id P(a)o1 P(a) 1 P(a)o2 P(a) 2 P(b)o1 P(b) 1 P(b)o2 P(b) 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin P(a)o1 3.1457 -3.976 P(a)o2 -0.6242 0.1476 P(b)o1 3.1461 -3.9765 P(b)o2 0.6245 -0.1476 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 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 CrU111 Cr U11 1 CrU221 Cr U22 1 CrU331 Cr U33 1 CrU121 Cr U12 1 CrU131 Cr U13 1 CrU231 Cr U23 1 CrU112 Cr U11 2 CrU222 Cr U22 2 CrU332 Cr U33 2 CrU122 Cr U12 2 CrU132 Cr U13 2 CrU232 Cr 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 0.0007(3) -0.0016(3) PU121 0.0005(2) 0 PU131 0.00041(17) 0 PU231 0.0010(3) -0.0016(3) O3U111 -0.0046(6) 0.0048(6) O3U221 0.0001(5) 0.0001(5) O3U331 -0.0004(5) 0.0026(5) O3U121 0.0001(4) -0.0004(4) O3U131 0.0034(4) -0.0022(4) O3U231 -0.0001(4) 0.0000(4) CrU111 0 -0.0004(2) CrU221 0 -0.00007(19) CrU331 0 0.00131(19) CrU121 0.00024(12) 0 CrU131 0 0.00070(15) CrU231 -0.00011(11) 0 CrU112 0.0019(2) 0 CrU222 -0.00020(19) 0 CrU332 0.00087(19) 0 CrU122 0 -0.00025(12) CrU132 -0.00055(16) 0 CrU232 0 -0.00015(12) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O3 -0.0327 -0.0044 0.0057 0.69197(13) 0.9157(14) Cr -0.0238 0 0.0133 0.25 0.9154(15) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w P 0.85681(8) 0.4157(14) P(a) 1.10681(15) 0.0843(14) P(b) 0.60681(15) 0.0843(14) O2 0.75 0.4157(14) O2(a) 1.0147(10) 0.0843(14) O3(a) 1.1644(13) 0.0843(14) O3(b) 1.2140(10) 0.0843(14) Cr(a) 0.7679(11) 0.0846(15) 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av P O1 . . yes 1.5423(16) 1.5213(16) 1.5348(16) P O1 . 2_656 yes 3.449(2) 3.288(2) 3.389(2) P O2 . . yes 1.640(3) 1.553(3) 1.597(3) P O3 . . yes 1.537(4) 1.495(4) 1.516(4) P O3 . 2_757 yes 3.582(3) 3.466(3) 3.491(3) P O3 . 6_656 yes 3.498(4) 3.378(4) 3.468(4) P O3 . 3_756 yes 3.737(4) 3.454(4) 3.542(4) P O3 . 7_646 yes 3.320(4) 3.202(4) 3.253(4) P O3 . 4_555 yes 1.500(4) 1.461(4) 1.484(4) Cr O1 . . yes 2.106(3) 2.051(2) 2.080(2) Cr O1 . 2_655 yes 2.106(3) 2.051(2) 2.080(2) Cr O2 . 7_645 yes 3.396(5) 3.093(5) 3.193(6) Cr O2 . 7_646 yes 3.395(5) 3.093(5) 3.190(6) Cr O3 . 1_554 yes 3.428(4) 2.380(5) 2.708(4) Cr O3 . . yes 3.544(3) 3.489(3) 3.513(3) Cr O3 . 2_655 yes 3.544(3) 3.489(3) 3.513(3) Cr O3 . 2_656 yes 3.428(4) 2.380(5) 2.716(4) Cr O3 . 3_656 yes 4.084(4) 3.594(4) 3.950(4) Cr O3 . 7_646 yes 2.049(4) 1.974(4) 2.024(4) Cr O3 . 4_554 yes 4.084(4) 3.594(4) 3.946(4) Cr O3 . 8_444 yes 2.049(4) 1.974(4) 2.024(4) 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_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O1 P O1 . . 2_656 yes 75.16(8) 68.12(8) 71.57(8) O1 P O2 . . . yes 109.88(9) 99.57(9) 105.03(9) O1 P O3 . . . yes 112.45(14) 110.09(14) 111.24(14) O1 P O3 . . 2_757 yes 165.49(9) 162.73(9) 164.43(9) O1 P O3 . . 6_656 yes 64.99(8) 61.34(8) 62.67(8) O1 P O3 . . 3_756 yes 96.30(9) 87.35(9) 91.80(9) O1 P O3 . . 7_646 yes 66.62(8) 64.72(8) 65.47(8) O1 P O3 . . 4_555 yes 114.29(15) 110.74(14) 111.48(14) O1 P O2 2_656 . . yes 168.2(4) 162.5(4) 164.8(4) O1 P O3 2_656 . . yes 69.78(15) 65.34(15) 66.44(15) O1 P O3 2_656 . 2_757 yes 109.00(8) 105.73(8) 106.69(8) O1 P O3 2_656 . 6_656 yes 94.32(8) 86.62(7) 89.39(7) O1 P O3 2_656 . 3_756 yes 155.83(6) 149.68(7) 151.59(7) O1 P O3 2_656 . 7_646 yes 99.29(8) 83.42(8) 89.02(8) O1 P O3 2_656 . 4_555 yes 86.72(16) 75.25(16) 82.65(16) O2 P O3 . . . yes 105.4(3) 101.0(3) 103.1(3) O2 P O3 . . 2_757 yes 76.97(12) 66.69(13) 72.64(11) O2 P O3 . . 6_656 yes 105.1(2) 92.8(2) 101.8(3) O2 P O3 . . 3_756 yes 43.0(3) 33.3(2) 40.4(3) O2 P O3 . . 7_646 yes 79.6(2) 69.9(3) 76.7(3) O2 P O3 . . 4_555 yes 112.3(3) 110.6(3) 111.4(3) O3 P O3 . . 2_757 yes 57.14(13) 53.58(14) 55.86(14) O3 P O3 . . 6_656 yes 163.10(18) 153.07(17) 155.15(17) O3 P O3 . . 3_756 yes 144.76(16) 134.39(16) 141.93(16) O3 P O3 . . 7_646 yes 66.57(15) 59.62(15) 62.35(15) O3 P O3 . . 4_555 yes 114.9(2) 112.7(2) 113.9(2) O3 P O3 2_757 . 6_656 yes 134.81(8) 131.53(8) 132.76(8) O3 P O3 2_757 . 3_756 yes 97.58(9) 90.64(9) 95.31(9) O3 P O3 2_757 . 7_646 yes 100.82(8) 97.24(9) 99.13(9) O3 P O3 2_757 . 4_555 yes 84.97(14) 82.48(14) 83.19(14) O3 P O3 6_656 . 3_756 yes 64.90(9) 61.62(9) 62.28(9) O3 P O3 6_656 . 7_646 yes 127.01(8) 123.40(9) 125.58(8) O3 P O3 6_656 . 4_555 yes 57.01(15) 53.44(15) 54.57(15) O3 P O3 3_756 . 7_646 yes 110.22(10) 94.92(10) 104.97(10) O3 P O3 3_756 . 4_555 yes 90.17(17) 78.74(18) 82.33(18) O3 P O3 7_646 . 4_555 yes 177.47(15) 169.49(17) 171.90(17) O1 Cr O1 . . 2_655 yes 81.47(8) 78.90(8) 79.97(9) O1 Cr O2 . . 7_645 yes 147.92(10) 138.84(11) 141.29(11) O1 Cr O2 . . 7_646 yes 100.07(14) 94.16(16) 96.17(15) O1 Cr O3 . . 1_554 yes 89.27(11) 76.20(9) 83.84(10) O1 Cr O3 . . . yes 45.23(7) 44.04(7) 44.68(7) O1 Cr O3 . . 2_655 yes 125.22(9) 121.91(10) 123.74(10) O1 Cr O3 . . 2_656 yes 90.95(11) 79.31(9) 85.74(10) O1 Cr O3 . . 3_656 yes 63.98(8) 52.16(7) 57.50(8) O1 Cr O3 . . 7_646 yes 97.03(11) 92.83(11) 95.21(11) O1 Cr O3 . . 4_554 yes 62.25(8) 50.61(8) 55.71(8) O1 Cr O3 . . 8_444 yes 169.28(14) 160.25(15) 165.18(14) O1 Cr O2 2_655 . 7_645 yes 100.04(15) 94.16(16) 96.08(15) O1 Cr O2 2_655 . 7_646 yes 147.88(10) 138.84(11) 141.23(11) O1 Cr O3 2_655 . 1_554 yes 90.95(11) 79.31(9) 85.88(10) O1 Cr O3 2_655 . . yes 125.22(9) 121.91(10) 123.70(10) O1 Cr O3 2_655 . 2_655 yes 45.23(7) 44.04(7) 44.68(7) O1 Cr O3 2_655 . 2_656 yes 89.27(11) 76.19(9) 83.70(10) O1 Cr O3 2_655 . 3_656 yes 62.25(8) 50.61(8) 55.62(8) O1 Cr O3 2_655 . 7_646 yes 169.29(14) 160.25(15) 165.25(14) O1 Cr O3 2_655 . 4_554 yes 63.98(8) 52.16(7) 57.58(8) O1 Cr O3 2_655 . 8_444 yes 97.03(11) 92.82(11) 95.21(11) O2 Cr O3 7_645 . 1_554 yes 64.41(10) 61.23(11) 62.36(10) O2 Cr O3 7_645 . . yes 132.32(9) 126.96(9) 129.94(10) O2 Cr O3 7_645 . 2_655 yes 59.29(11) 54.51(11) 58.14(10) O2 Cr O3 7_645 . 2_656 yes 130.22(11) 125.32(12) 128.61(11) O2 Cr O3 7_645 . 3_656 yes 152.73(8) 143.02(6) 146.14(8) O2 Cr O3 7_645 . 7_646 yes 78.11(13) 74.49(14) 77.34(15) O2 Cr O3 7_645 . 8_444 yes 51.37(13) 46.30(14) 49.78(14) O2 Cr O3 7_646 . 1_554 yes 130.22(11) 125.34(12) 128.64(11) O2 Cr O3 7_646 . . yes 59.29(11) 54.53(11) 58.11(10) O2 Cr O3 7_646 . 2_655 yes 132.32(9) 126.96(9) 129.86(10) O2 Cr O3 7_646 . 2_656 yes 64.44(10) 61.23(11) 62.41(10) O2 Cr O3 7_646 . 7_646 yes 51.37(13) 46.33(14) 49.81(14) O2 Cr O3 7_646 . 4_554 yes 152.74(8) 143.02(7) 146.34(8) O2 Cr O3 7_646 . 8_444 yes 78.11(13) 74.45(14) 77.28(15) O3 Cr O3 1_554 . . yes 104.58(10) 89.54(10) 94.28(10) O3 Cr O3 1_554 . 2_655 yes 87.69(9) 74.64(8) 84.08(10) O3 Cr O3 1_554 . 2_656 yes 166.6(2) 163.46(13) 165.27(14) O3 Cr O3 1_554 . 3_656 yes 131.44(12) 118.97(11) 126.88(12) O3 Cr O3 1_554 . 7_646 yes 84.17(14) 78.51(15) 80.31(15) O3 Cr O3 1_554 . 4_554 yes 44.63(11) 34.72(11) 38.15(10) O3 Cr O3 1_554 . 8_444 yes 112.06(14) 106.47(15) 110.03(15) O3 Cr O3 . . 2_655 yes 168.06(11) 165.38(10) 167.09(11) O3 Cr O3 . . 2_656 yes 87.65(9) 74.64(9) 83.97(10) O3 Cr O3 . . 3_656 yes 85.66(8) 75.70(8) 82.62(8) O3 Cr O3 . . 7_646 yes 57.13(12) 53.74(12) 55.04(12) O3 Cr O3 . . 4_554 yes 96.93(9) 85.89(8) 88.75(8) O3 Cr O3 . . 8_444 yes 137.26(13) 131.47(14) 135.67(14) O3 Cr O3 2_655 . 2_656 yes 104.58(10) 89.54(10) 94.16(10) O3 Cr O3 2_655 . 3_656 yes 96.93(9) 85.89(8) 88.67(8) O3 Cr O3 2_655 . 7_646 yes 137.26(13) 131.46(14) 135.74(14) O3 Cr O3 2_655 . 4_554 yes 85.66(8) 75.70(8) 82.69(8) O3 Cr O3 2_655 . 8_444 yes 57.13(12) 53.75(12) 55.01(12) O3 Cr O3 2_656 . 3_656 yes 44.63(11) 34.72(11) 38.09(10) O3 Cr O3 2_656 . 7_646 yes 112.06(14) 106.47(15) 110.09(15) O3 Cr O3 2_656 . 4_554 yes 131.44(12) 118.96(11) 126.82(12) O3 Cr O3 2_656 . 8_444 yes 84.17(14) 78.51(15) 80.37(15) O3 Cr O3 3_656 . 7_646 yes 133.86(13) 131.06(13) 132.66(13) O3 Cr O3 3_656 . 4_554 yes 92.93(8) 79.09(10) 89.35(9) O3 Cr O3 3_656 . 8_444 yes 112.79(13) 104.20(13) 108.13(13) O3 Cr O3 7_646 . 4_554 yes 112.79(13) 104.20(13) 108.11(13) O3 Cr O3 7_646 . 8_444 yes 94.79(16) 91.21(16) 92.52(16) O3 Cr O3 4_554 . 8_444 yes 133.86(13) 131.04(13) 132.66(13)