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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 : 13/01/2010' _journal_date_recd_electronic 2010-07-14 _journal_date_accepted 2010-10-11 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2010 _journal_volume 66 _journal_issue 6 _journal_page_first 603 _journal_page_last 614 _journal_paper_doi https://doi.org/10.1107/S0108768110040802 _journal_paper_category FA _journal_coeditor_code SN5100 _publ_contact_author_name 'Weil, Matthias' _publ_contact_author_address ;Institute for Chemical Technologies and Analytics Division of Structural Chemistry Vienna University of Technology Getreidemarkt 9/164-SC A-1060 Vienna Austria ; _publ_contact_author_email 'mweil@mail.zserv.tuwien.ac.at' _publ_contact_author_fax '+43 1 58801 17199' _publ_contact_author_phone '+43 1 58801 17122' _publ_section_title ;Crystal chemistry of transition metal diarsenates M~2~As~2~O~7~ (M = Mn, Co, Ni, Zn): variants of the thortveitite structure ; _publ_section_title_footnote ? loop_ _publ_author_name _publ_author_address 'Weil, Matthias' ;Institute for Chemical Technologies and Analytics Division of Structural Chemistry Vienna University of Technology Getreidemarkt 9/164-SC A-1060 Vienna Austria ; 'Stoger, Berthold' ;Institute for Chemical Technologies and Analytics Division of Structural Chemistry Vienna University of Technology Getreidemarkt 9/164-SC A-1060 Vienna Austria ; data_Mn2As2O7 _chemical_name_systematic 'Dimanganese(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 Mn2 O7' _chemical_formula_structural 'Mn2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 371.7 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z _cell_length_a 6.7454(8) _cell_length_b 8.7561(10) _cell_length_c 4.8004(7) _cell_angle_alpha 90.00 _cell_angle_beta 102.723(12) _cell_angle_gamma 90.00 _cell_volume 276.57(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.161 _cell_measurement_theta_max 16.563 _cell_measurement_temperature 295 _cell_special_details ? _exptl_crystal_type_of_structure cryst _exptl_crystal_description 'trigonal plate' _exptl_crystal_colour 'light pink' _exptl_crystal_size_max 0.288 _exptl_crystal_size_mid 0.288 _exptl_crystal_size_min 0.144 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.4622 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 344 _exptl_absorpt_coefficient_mu 16.421 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'HABITUS (Herrendorf, 1997)' _exptl_absorpt_correction_T_min 0.0613 _exptl_absorpt_correction_T_max 0.2223 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_method '\q/2\q-scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 3857 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_unetI/netI 0.0094 _diffrn_reflns_theta_min 3.87 _diffrn_reflns_theta_max 41.92 _diffrn_reflns_theta_full 41.92 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_reduction_process ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _refine_special_details ? _reflns_number_total 1012 _reflns_number_gt 937 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.0447 _refine_ls_goodness_of_fit_ref 3.26 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1012 _refine_ls_number_parameters 32 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0006 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 3.39 _refine_diff_density_min -3.00 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 85E2(3) _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 O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' Mn 0.337 0.728 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' As 0.050 2.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'CAD-4 (Nonius, 1989)' _computing_cell_refinement 'CAD-4' _computing_data_reduction 'HELENA implemented in PLATON (Spek, 2009)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'Atoms (Dowty, 2006)' _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 As As 0.77188(4) 0 0.59340(6) 0.00737(9) Uani d . 1 . . Mn Mn 0.5 0.19269(5) 0 0.00933(11) Uani d . 1 . . O O1 0.6069(4) 0 0.2792(5) 0.0115(5) Uani d . 1 . . O O2 1 0 0.5 0.063(3) Uani d . 1 . . O O3 0.7673(3) -0.1587(2) 0.7836(4) 0.0135(4) Uani d . 1 . . 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 As 0.00475(14) 0.01204(15) 0.00509(14) 0 0.00062(8) 0 As Mn 0.00768(18) 0.01120(18) 0.00854(19) 0 0.00056(13) 0 Mn O1 0.0126(9) 0.0133(8) 0.0062(7) 0 -0.0034(6) 0 O O2 0.013(2) 0.114(8) 0.069(6) 0 0.026(3) 0 O O3 0.0152(7) 0.0139(6) 0.0109(6) 0.0046(5) 0.0017(5) 0.0042(5) O 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 As O1 . . 1.666(2) yes As O2 . . 1.6949(3) yes As O3 . . 1.6663(18) yes As O3 . 4_555 1.6663(18) yes Mn O1 . . 2.1765(14) yes Mn O1 . 2_655 2.1765(14) yes Mn O3 . 5_454 2.1259(18) yes Mn O3 . 6_656 2.1259(18) yes Mn O3 . 3_656 2.290(2) yes Mn O3 . 4_554 2.290(2) yes 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 O1 As O2 . . . 103.01(10) ? O1 As O3 . . . 114.00(7) ? O1 As O3 . . 4_555 114.00(7) ? O2 As O3 . . . 105.80(7) ? O2 As O3 . . 4_555 105.80(7) ? O3 As O3 . . 4_555 112.96(9) ? O1 Mn O1 . . 2_655 78.36(6) ? O1 Mn O3 . . 5_454 152.18(9) ? O1 Mn O3 . . 6_656 93.72(7) ? O1 Mn O3 . . 3_656 78.86(9) ? O1 Mn O3 . . 4_554 89.51(9) ? O1 Mn O3 2_655 . 5_454 93.72(7) ? O1 Mn O3 2_655 . 6_656 152.18(9) ? O1 Mn O3 2_655 . 3_656 89.51(9) ? O1 Mn O3 2_655 . 4_554 78.86(9) ? O3 Mn O3 5_454 . 6_656 104.49(7) ? O3 Mn O3 5_454 . 3_656 74.40(7) ? O3 Mn O3 5_454 . 4_554 115.36(7) ? O3 Mn O3 6_656 . 3_656 115.36(7) ? O3 Mn O3 6_656 . 4_554 74.40(7) ? O3 Mn O3 3_656 . 4_554 165.05(7) ? As O1 Mn . . . 128.48(5) ? As O1 Mn . . 3_655 128.48(5) ? Mn O1 Mn . . 3_655 101.64(9) ? As O2 As . . 2_756 180 ? As O3 Mn . . 5_546 132.65(12) ? As O3 Mn . . 3_656 117.93(10) ? Mn O3 Mn 5_546 . 3_656 105.60(8) ? data_alpha-Co2As2O7 _chemical_name_systematic 'Dicobalt(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 Co2 O7' _chemical_formula_structural 'Co2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 379.7 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 32.9920(16) _cell_length_b 5.3332(4) _cell_length_c 8.9775(6) _cell_angle_alpha 58.4720(10) _cell_angle_beta 149.0110(10) _cell_angle_gamma 126.9760(10) _cell_volume 649.64(9) _cell_formula_units_Z 5 _cell_measurement_reflns_used 4217 _cell_measurement_theta_min 2.682 _cell_measurement_theta_max 30.484 _cell_measurement_temperature 295 _cell_special_details ? _exptl_crystal_type_of_structure cryst _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.022 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.852 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 19.001 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Habitus (Herrendorf, 1997)' _exptl_absorpt_correction_T_min 0.1088 _exptl_absorpt_correction_T_max 0.5898 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7549 _diffrn_reflns_av_R_equivalents 0.0548 _diffrn_reflns_av_unetI/netI 0.0201 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 30.52 _diffrn_reflns_theta_full 30.1 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_reduction_process ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 3866 _reflns_number_gt 3229 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_gt 0.0338 _refine_ls_wR_factor_ref 0.0342 _refine_ls_goodness_of_fit_ref 1.63 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3866 _refine_ls_number_parameters 251 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0185 _refine_ls_shift/su_mean 0.0012 _refine_diff_density_max 1.60 _refine_diff_density_min -1.51 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 744E1(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 Co 0.349 0.972 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 '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 'SMART (Bruker, 2004)' _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _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 As As-1 0.27563(2) 0.03232(9) 0.56295(8) 0.0079(5) Uani d . 1 . . As As-2 0.47399(2) 0.00583(8) 0.59727(8) 0.0068(5) Uani d . 1 . . As As-3 0.67185(2) -0.05706(9) 0.62346(8) 0.0076(5) Uani d . 1 . . As As-4 0.86954(2) 0.01986(9) 0.57451(8) 0.0075(5) Uani d . 1 . . As As-5 1.07605(2) -0.00107(8) 0.60689(8) 0.0072(5) Uani d . 1 . . Co Co-1 0.06274(3) -0.37766(12) 0.00903(11) 0.0091(7) Uani d . 1 . . Co Co-2 0.26180(3) -0.40089(12) 0.04059(11) 0.0094(7) Uani d . 1 . . Co Co-3 0.46174(3) -0.37253(12) -0.00686(11) 0.0092(7) Uani d . 1 . . Co Co-4 0.66162(3) -0.36786(12) 0.01759(10) 0.0084(7) Uani d . 1 . . Co Co-5 0.86573(3) -0.37974(12) 0.00489(11) 0.0106(8) Uani d . 1 . . O O1-1 0.17566(15) 0.0155(6) 0.2690(5) 0.010(4) Uani d . 1 . . O O1-2 0.37450(16) -0.0054(6) 0.2803(5) 0.013(4) Uani d . 1 . . O O1-3 0.57949(16) -0.0203(6) 0.2798(5) 0.010(4) Uani d . 1 . . O O1-4 0.77240(15) 0.0383(6) 0.2694(5) 0.009(4) Uani d . 1 . . O O1-5 0.97981(15) 0.0013(6) 0.2713(5) 0.011(4) Uani d . 1 . . O O2-1 0.29463(17) 0.1850(6) 0.3946(6) 0.012(4) Uani d . 1 . . O O2-2 0.5 0 0.5 0.043(12) Uani d . 1 . . O O2-4 0.8777(2) 0.0154(8) 0.4099(7) 0.027(5) Uani d . 1 . . O O3-1 0.07553(17) -0.3309(6) -0.2078(5) 0.011(4) Uani d . 1 . . O O3-2 0.28454(18) -0.3095(7) -0.2960(6) 0.021(5) Uani d . 1 . . O O3-3 0.47856(17) -0.3219(6) -0.2100(5) 0.012(4) Uani d . 1 . . O O3-4 0.67558(16) -0.3741(6) -0.1717(5) 0.010(4) Uani d . 1 . . O O3-5 0.88238(17) -0.3044(6) -0.2202(6) 0.014(4) Uani d . 1 . . O O3b-1 -0.14025(16) -0.3239(6) 0.2087(5) 0.011(4) Uani d . 1 . . O O3b-2 0.05849(16) -0.3418(6) 0.2281(6) 0.012(4) Uani d . 1 . . O O3b-3 0.25466(16) -0.2855(6) 0.2053(5) 0.010(4) Uani d . 1 . . O O3b-4 0.46118(16) -0.3325(6) 0.2223(6) 0.012(4) Uani d . 1 . . O O3b-5 0.65334(16) -0.3196(6) 0.2078(6) 0.012(4) Uani d . 1 . . 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 As-1 0.00633(18) 0.00675(17) 0.00749(17) 0.00243(14) 0.00476(16) -0.00076(13) As As-2 0.00616(17) 0.00639(17) 0.00662(17) 0.00235(13) 0.00477(16) -0.00031(13) As As-3 0.00682(18) 0.00631(17) 0.00732(17) 0.00229(13) 0.00508(16) -0.00068(13) As As-4 0.00626(18) 0.00705(17) 0.00681(17) 0.00247(14) 0.00466(16) -0.00055(13) As As-5 0.00632(18) 0.00694(17) 0.00655(17) 0.00267(14) 0.00466(16) -0.00030(13) As Co-1 0.0081(2) 0.0072(2) 0.0097(2) 0.00271(19) 0.0067(2) -0.00016(19) Co Co-2 0.0081(2) 0.0076(2) 0.0105(2) 0.00224(19) 0.0068(2) -0.00163(19) Co Co-3 0.0080(2) 0.0074(2) 0.0101(2) 0.00222(19) 0.0069(2) -0.00089(19) Co Co-4 0.0082(2) 0.0073(2) 0.0085(2) 0.00300(19) 0.0065(2) 0.00030(18) Co Co-5 0.0088(2) 0.0074(2) 0.0112(2) 0.00354(19) 0.0071(2) -0.00007(19) Co O1-1 0.0043(12) 0.0084(12) 0.0084(12) 0.0011(10) 0.0041(11) -0.0013(10) O O1-2 0.0053(12) 0.0085(12) 0.0085(12) 0.0011(10) 0.0028(11) -0.0025(10) O O1-3 0.0066(12) 0.0100(12) 0.0071(12) 0.0045(10) 0.0037(11) 0.0000(10) O O1-4 0.0056(12) 0.0079(12) 0.0067(11) 0.0025(10) 0.0038(11) 0.0000(9) O O1-5 0.0049(12) 0.0075(12) 0.0072(12) 0.0017(10) 0.0027(11) -0.0016(10) O O2-1 0.0174(14) 0.0133(13) 0.0156(13) 0.0081(11) 0.0143(13) 0.0026(11) O O2-2 0.070(4) 0.042(3) 0.075(4) 0.013(3) 0.069(4) -0.002(3) O O2-4 0.0264(17) 0.051(2) 0.0222(15) 0.0225(17) 0.0195(15) 0.0034(15) O O3-1 0.0155(14) 0.0077(12) 0.0123(12) 0.0071(11) 0.0114(12) 0.0041(10) O O3-2 0.0208(16) 0.0116(14) 0.0216(15) 0.0107(12) 0.0157(15) 0.0060(12) O O3-3 0.0161(14) 0.0084(12) 0.0125(12) 0.0083(11) 0.0118(12) 0.0051(10) O O3-4 0.0147(13) 0.0075(12) 0.0121(12) 0.0061(10) 0.0115(12) 0.0035(10) O O3-5 0.0165(14) 0.0090(13) 0.0152(13) 0.0090(11) 0.0125(13) 0.0051(11) O O3b-1 0.0087(13) 0.0081(12) 0.0109(12) 0.0004(10) 0.0072(12) -0.0033(10) O O3b-2 0.0106(13) 0.0102(13) 0.0143(13) -0.0007(10) 0.0098(12) -0.0051(10) O O3b-3 0.0083(13) 0.0073(12) 0.0127(12) -0.0017(10) 0.0080(12) -0.0053(10) O O3b-4 0.0097(13) 0.0088(12) 0.0131(12) 0.0001(10) 0.0086(12) -0.0042(10) O O3b-5 0.0087(13) 0.0135(13) 0.0133(13) -0.0019(10) 0.0082(12) -0.0084(11) O 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 As-1 O1-1 . . 1.679(3) ? As-1 O2-1 . . 1.750(7) ? As-1 O3-2 . 1_556 1.614(3) ? As-1 O3b-5 . 2_656 1.668(4) ? As-2 O1-2 . . 1.674(3) ? As-2 O2-2 . . 1.6868(10) ? As-2 O3-3 . 1_556 1.667(3) ? As-2 O3b-4 . 2_656 1.662(3) ? As-3 O1-3 . . 1.676(2) ? As-3 O2-1 . 2_656 1.745(7) ? As-3 O3-4 . 1_556 1.693(3) ? As-3 O3b-3 . 2_656 1.673(3) ? As-4 O1-4 . . 1.682(3) ? As-4 O2-4 . . 1.726(9) ? As-4 O3-5 . 1_556 1.666(3) ? As-4 O3b-2 . 2_656 1.670(3) ? As-5 O1-5 . . 1.663(2) ? As-5 O2-4 . 2_756 1.705(9) ? As-5 O3-1 . 1_656 1.677(3) ? As-5 O3b-1 . 2_656 1.674(4) ? Co-1 O1-1 . . 2.130(2) ? Co-1 O1-5 . 2_655 2.093(3) ? Co-1 O3-1 . . 2.192(7) ? Co-1 O3-5 . 2_645 2.048(5) ? Co-1 O3b-2 . . 2.196(7) ? Co-1 O3b-2 . 2_545 2.074(4) ? Co-2 O1-2 . . 2.121(2) ? Co-2 O1-4 . 2_655 2.090(3) ? Co-2 O2-1 . 1_545 2.406(3) ? Co-2 O3-4 . 2_645 2.105(6) ? Co-2 O3b-1 . 2_545 2.052(3) ? Co-2 O3b-3 . . 2.084(7) ? Co-3 O1-3 . . 2.093(2) ? Co-3 O1-3 . 2_655 2.142(3) ? Co-3 O3-3 . . 2.179(7) ? Co-3 O3-3 . 2_645 2.072(5) ? Co-3 O3b-4 . . 2.193(7) ? Co-3 O3b-5 . 2_645 2.054(4) ? Co-4 O1-2 . 2_655 2.087(3) ? Co-4 O1-4 . . 2.143(2) ? Co-4 O3-2 . 2_645 1.983(3) ? Co-4 O3-4 . . 2.126(7) ? Co-4 O3b-4 . 2_645 2.111(3) ? Co-4 O3b-5 . . 2.098(7) ? Co-5 O1-1 . 2_655 2.031(3) ? Co-5 O1-5 . . 2.113(2) ? Co-5 O3-1 . 2_645 2.015(5) ? Co-5 O3-5 . . 2.310(7) ? Co-5 O3b-1 . 1_655 2.177(7) ? Co-5 O3b-3 . 2_645 2.160(3) ? O2-1 O3-4 . 2_655 2.461(9) ? 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 O1-1 As-1 O2-1 . . . 98.0(2) ? O1-1 As-1 O3-2 . . 1_556 112.72(15) ? O1-1 As-1 O3b-5 . . 2_656 115.9(2) ? O2-1 As-1 O3-2 . . 1_556 110.5(3) ? O2-1 As-1 O3b-5 . . 2_656 100.3(2) ? O3-2 As-1 O3b-5 1_556 . 2_656 116.69(16) ? O1-2 As-2 O2-2 . . . 103.3(2) ? O1-2 As-2 O3-3 . . 1_556 110.48(16) ? O1-2 As-2 O3b-4 . . 2_656 113.0(2) ? O2-2 As-2 O3-3 . . 1_556 106.8(3) ? O2-2 As-2 O3b-4 . . 2_656 108.8(2) ? O3-3 As-2 O3b-4 1_556 . 2_656 113.74(19) ? O1-3 As-3 O2-1 . . 2_656 105.9(2) ? O1-3 As-3 O3-4 . . 1_556 120.67(15) ? O1-3 As-3 O3b-3 . . 2_656 112.47(14) ? O2-1 As-3 O3-4 2_656 . 1_556 91.4(3) ? O2-1 As-3 O3b-3 2_656 . 2_656 107.1(2) ? O3-4 As-3 O3b-3 1_556 . 2_656 115.51(17) ? O1-4 As-4 O2-4 . . . 96.9(2) ? O1-4 As-4 O3-5 . . 1_556 117.74(17) ? O1-4 As-4 O3b-2 . . 2_656 111.9(2) ? O2-4 As-4 O3-5 . . 1_556 107.4(3) ? O2-4 As-4 O3b-2 . . 2_656 110.6(3) ? O3-5 As-4 O3b-2 1_556 . 2_656 111.23(16) ? O1-5 As-5 O2-4 . . 2_756 108.5(3) ? O1-5 As-5 O3-1 . . 1_656 112.62(14) ? O1-5 As-5 O3b-1 . . 2_656 114.17(18) ? O2-4 As-5 O3-1 2_756 . 1_656 102.8(3) ? O2-4 As-5 O3b-1 2_756 . 2_656 105.0(2) ? O3-1 As-5 O3b-1 1_656 . 2_656 112.7(2) ? O1-1 Co-1 O1-5 . . 2_655 78.17(9) ? O1-1 Co-1 O3-1 . . . 89.95(19) ? O1-1 Co-1 O3-5 . . 2_645 97.07(13) ? O1-1 Co-1 O3b-2 . . . 82.56(19) ? O1-1 Co-1 O3b-2 . . 2_545 153.9(3) ? O1-5 Co-1 O3-1 2_655 . . 81.2(2) ? O1-5 Co-1 O3-5 2_655 . 2_645 156.3(3) ? O1-5 Co-1 O3b-2 2_655 . . 92.0(2) ? O1-5 Co-1 O3b-2 2_655 . 2_545 88.97(12) ? O3-1 Co-1 O3-5 . . 2_645 75.6(2) ? O3-1 Co-1 O3b-2 . . . 170.79(10) ? O3-1 Co-1 O3b-2 . . 2_545 110.57(19) ? O3-5 Co-1 O3b-2 2_645 . . 110.6(2) ? O3-5 Co-1 O3b-2 2_645 . 2_545 103.37(14) ? O3b-2 Co-1 O3b-2 . . 2_545 75.3(2) ? O1-2 Co-2 O1-4 . . 2_655 76.16(9) ? O1-2 Co-2 O2-1 . . 1_545 105.17(9) ? O1-2 Co-2 O3-4 . . 2_645 88.32(17) ? O1-2 Co-2 O3b-1 . . 2_545 158.2(2) ? O1-2 Co-2 O3b-3 . . . 82.6(2) ? O1-4 Co-2 O2-1 2_655 . 1_545 175.1(3) ? O1-4 Co-2 O3-4 2_655 . 2_645 119.1(2) ? O1-4 Co-2 O3b-1 2_655 . 2_545 93.69(11) ? O1-4 Co-2 O3b-3 2_655 . . 96.6(2) ? O2-1 Co-2 O3-4 1_545 . 2_645 65.7(2) ? O2-1 Co-2 O3b-1 1_545 . 2_545 83.45(11) ? O2-1 Co-2 O3b-3 1_545 . . 79.02(19) ? O3-4 Co-2 O3b-1 2_645 . 2_545 113.42(16) ? O3-4 Co-2 O3b-3 2_645 . . 139.78(14) ? O3b-1 Co-2 O3b-3 2_545 . . 79.4(2) ? O1-3 Co-3 O1-3 . . 2_655 82.82(9) ? O1-3 Co-3 O3-3 . . . 88.34(19) ? O1-3 Co-3 O3-3 . . 2_645 89.04(14) ? O1-3 Co-3 O3b-4 . . . 81.9(2) ? O1-3 Co-3 O3b-5 . . 2_645 156.7(3) ? O1-3 Co-3 O3-3 2_655 . . 83.9(2) ? O1-3 Co-3 O3-3 2_655 . 2_645 155.9(3) ? O1-3 Co-3 O3b-4 2_655 . . 90.4(2) ? O1-3 Co-3 O3b-5 2_655 . 2_645 94.77(13) ? O3-3 Co-3 O3-3 . . 2_645 73.2(2) ? O3-3 Co-3 O3b-4 . . . 169.26(9) ? O3-3 Co-3 O3b-5 . . 2_645 114.58(19) ? O3-3 Co-3 O3b-4 2_645 . . 111.01(19) ? O3-3 Co-3 O3b-5 2_645 . 2_645 101.41(15) ? O3b-4 Co-3 O3b-5 . . 2_645 74.9(2) ? O1-2 Co-4 O1-4 2_655 . . 75.76(8) ? O1-2 Co-4 O3-2 2_655 . 2_645 162.8(3) ? O1-2 Co-4 O3-4 2_655 . . 77.6(2) ? O1-2 Co-4 O3b-4 2_655 . 2_645 95.00(11) ? O1-2 Co-4 O3b-5 2_655 . . 99.0(2) ? O1-4 Co-4 O3-2 . . 2_645 98.02(10) ? O1-4 Co-4 O3-4 . . . 93.63(19) ? O1-4 Co-4 O3b-4 . . 2_645 154.3(3) ? O1-4 Co-4 O3b-5 . . . 81.99(19) ? O3-2 Co-4 O3-4 2_645 . . 86.9(2) ? O3-2 Co-4 O3b-4 2_645 . 2_645 96.94(13) ? O3-2 Co-4 O3b-5 2_645 . . 96.0(2) ? O3-4 Co-4 O3b-4 . . 2_645 107.97(19) ? O3-4 Co-4 O3b-5 . . . 175.04(10) ? O3b-4 Co-4 O3b-5 2_645 . . 75.7(2) ? O1-1 Co-5 O1-5 2_655 . . 79.94(9) ? O1-1 Co-5 O3-1 2_655 . 2_645 151.7(3) ? O1-1 Co-5 O3-5 2_655 . . 78.8(2) ? O1-1 Co-5 O3b-1 2_655 . 1_655 89.7(2) ? O1-1 Co-5 O3b-3 2_655 . 2_645 95.66(12) ? O1-5 Co-5 O3-1 . . 2_645 92.78(14) ? O1-5 Co-5 O3-5 . . . 87.43(19) ? O1-5 Co-5 O3b-1 . . 1_655 82.2(2) ? O1-5 Co-5 O3b-3 . . 2_645 156.9(3) ? O3-1 Co-5 O3-5 2_645 . . 73.6(2) ? O3-1 Co-5 O3b-1 2_645 . 1_655 116.60(19) ? O3-1 Co-5 O3b-3 2_645 . 2_645 100.93(14) ? O3-5 Co-5 O3b-1 . . 1_655 165.70(10) ? O3-5 Co-5 O3b-3 . . 2_645 114.11(17) ? O3b-1 Co-5 O3b-3 1_655 . 2_645 75.11(19) ? As-1 O1-1 Co-1 . . . 129.0(2) ? As-1 O1-1 Co-5 . . 2_655 125.75(15) ? Co-1 O1-1 Co-5 . . 2_655 101.69(9) ? As-2 O1-2 Co-2 . . . 129.04(17) ? As-2 O1-2 Co-4 . . 2_655 124.50(17) ? Co-2 O1-2 Co-4 . . 2_655 104.20(8) ? As-3 O1-3 Co-3 . . . 128.71(15) ? As-3 O1-3 Co-3 . . 2_655 133.82(13) ? Co-3 O1-3 Co-3 . . 2_655 97.18(9) ? As-4 O1-4 Co-2 . . 2_655 125.0(2) ? As-4 O1-4 Co-4 . . . 122.31(18) ? Co-2 O1-4 Co-4 2_655 . . 103.33(9) ? As-5 O1-5 Co-1 . . 2_655 130.36(13) ? As-5 O1-5 Co-5 . . . 129.44(15) ? Co-1 O1-5 Co-5 2_655 . . 100.19(9) ? As-1 O2-1 As-3 . . 2_656 133.15(17) ? As-1 O2-1 Co-2 . . 1_565 132.2(3) ? As-1 O2-1 O3-4 . . 2_655 176.6(3) ? As-3 O2-1 Co-2 2_656 . 1_565 94.0(3) ? As-3 O2-1 O3-4 2_656 . 2_655 43.45(18) ? Co-2 O2-1 O3-4 1_565 . 2_655 51.23(14) ? As-2 O2-2 As-2 . . 2_656 180 ? As-4 O2-4 As-5 . . 2_756 156.43(16) ? As-5 O3-1 Co-1 1_454 . . 120.4(3) ? As-5 O3-1 Co-5 1_454 . 2_645 126.1(4) ? Co-1 O3-1 Co-5 . . 2_645 108.08(15) ? As-1 O3-2 Co-4 1_554 . 2_645 159.42(17) ? As-2 O3-3 Co-3 1_554 . . 117.2(3) ? As-2 O3-3 Co-3 1_554 . 2_645 131.9(4) ? Co-3 O3-3 Co-3 . . 2_645 106.84(15) ? As-3 O3-4 Co-2 1_554 . 2_645 107.3(3) ? As-3 O3-4 Co-4 1_554 . . 116.7(3) ? As-3 O3-4 O2-1 1_554 . 2_655 45.14(19) ? Co-2 O3-4 Co-4 2_645 . . 131.33(14) ? Co-2 O3-4 O2-1 2_645 . 2_655 63.0(2) ? Co-4 O3-4 O2-1 . . 2_655 160.12(17) ? As-4 O3-5 Co-1 1_554 . 2_645 139.9(4) ? As-4 O3-5 Co-5 1_554 . . 115.2(3) ? Co-1 O3-5 Co-5 2_645 . . 102.69(15) ? As-5 O3b-1 Co-2 2_656 . 2_545 130.6(4) ? As-5 O3b-1 Co-5 2_656 . 1_455 120.1(3) ? Co-2 O3b-1 Co-5 2_545 . 1_455 102.43(17) ? As-4 O3b-2 Co-1 2_656 . . 114.2(3) ? As-4 O3b-2 Co-1 2_656 . 2_545 135.2(4) ? Co-1 O3b-2 Co-1 . . 2_545 104.73(17) ? As-3 O3b-3 Co-2 2_656 . . 112.5(3) ? As-3 O3b-3 Co-5 2_656 . 2_645 143.5(4) ? Co-2 O3b-3 Co-5 . . 2_645 101.92(16) ? As-2 O3b-4 Co-3 2_656 . . 118.1(3) ? As-2 O3b-4 Co-4 2_656 . 2_645 132.7(4) ? Co-3 O3b-4 Co-4 . . 2_645 101.92(16) ? As-1 O3b-5 Co-3 2_656 . 2_645 130.0(4) ? As-1 O3b-5 Co-4 2_656 . . 122.0(3) ? Co-3 O3b-5 Co-4 2_645 . . 107.25(18) ? data_alpha-Ni2As2O7 _chemical_name_systematic 'Dinickel(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 Ni2 O7' _chemical_formula_structural 'Ni2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 379.2 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z _cell_length_a 19.497(4) _cell_length_b 5.2970(10) _cell_length_c 8.868(2) _cell_angle_alpha 58.32(2) _cell_angle_beta 148.78(2) _cell_angle_gamma 127.30(2) _cell_volume 377.5(3) _cell_formula_units_Z 3 _cell_measurement_reflns_used 2877 _cell_measurement_theta_min 2.820 _cell_measurement_theta_max 30.5024 _cell_measurement_temperature 295 _cell_special_details ? _exptl_crystal_type_of_structure cryst _exptl_crystal_description plate _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.082 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 5.0024 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 534 _exptl_absorpt_coefficient_mu 20.508 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'HABITUS (Herrendorf, 1997)' _exptl_absorpt_correction_T_min 0.1087 _exptl_absorpt_correction_T_max 0.5542 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13779 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_av_unetI/netI 0.0268 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 32.54 _diffrn_reflns_theta_full 32.54 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 5394 _reflns_number_gt 5331 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0317 _refine_ls_goodness_of_fit_ref 1.76 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5394 _refine_ls_number_parameters 297 _refine_ls_number_restraints 0 _refine_ls_number_constraints 3 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0096 _refine_ls_shift/su_mean 0.0009 _refine_diff_density_max 1.40 _refine_diff_density_min -0.71 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 970E1(11) _refine_ls_abs_structure_details refine _refine_ls_abs_structure_Flack 0.020(10) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni 0.339 1.112 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 '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 'SMART (Bruker, 2004)' _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _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 As Asa-1 0.54807 0.007024 0.399531 0.0033(4) Uani d . 1 . . As Asa-2 0.87341(4) 0.97840(11) 0.43318(10) 0.0034(4) Uani d . 1 . . As Asa-3 0.21129(4) 0.01567(11) 0.38482(10) 0.0034(4) Uani d . 1 . . As Asb-1 0.11668(5) 0.03636(11) 0.56138(10) 0.0035(4) Uani d . 1 . . As Asb-2 0.46283(5) 0.01797(11) 0.59537(9) 0.0031(4) Uani d . 1 . . As Asb-3 0.78772(5) 0.94458(13) 0.62573(11) 0.0035(4) Uani d . 1 . . Ni Nia-1 0.90034(5) 0.42113(13) 0.93690(13) 0.0047(6) Uani d . 1 . . Ni Nia-2 0.22986(5) 0.38572(12) 0.97991(11) 0.0047(6) Uani d . 1 . . Ni Nia-3 0.56287(6) 0.37955(13) 0.99322(12) 0.0048(6) Uani d . 1 . . Ni Nib-1 0.77376(5) 0.64895(13) 0.01614(11) 0.0043(6) Uani d . 1 . . Ni Nib-2 0.11473(6) 0.64033(13) 0.98747(13) 0.0052(6) Uani d . 1 . . Ni Nib-3 0.43943(5) 0.64117(13) 0.98719(11) 0.0048(6) Uani d . 1 . . O O1a-1 0.7173(3) 0.0194(6) 0.7007(5) 0.005(3) Uani d . 1 . . O O1a-2 0.0431(3) 0.0021(6) 0.7230(5) 0.005(3) Uani d . 1 . . O O1a-3 0.3735(3) 0.0129(6) 0.7265(5) 0.006(3) Uani d . 1 . . O O1b-1 0.9536(3) 0.0562(6) 0.2529(5) 0.007(3) Uani d . 1 . . O O1b-2 0.3010(3) 0.0150(6) 0.2508(5) 0.007(3) Uani d . 1 . . O O1b-3 0.6351(3) 0.9876(6) 0.2705(5) 0.005(3) Uani d . 1 . . O O2-1 0.5444(3) 0.0119(8) 0.5822(6) 0.016(4) Uani d . 1 . . O O2-2 0.8394(3) 0.7920(6) 0.6049(5) 0.006(3) Uani d . 1 . . O O2-3 0.1330(3) 0.0239(8) 0.4026(6) 0.019(4) Uani d . 1 . . O O3a-1 0.8576(3) 0.3220(7) 0.3101(6) 0.014(4) Uani d . 1 . . O O3a-2 0.2165(3) 0.3519(6) 0.2033(5) 0.006(3) Uani d . 1 . . O O3a-3 0.5356(3) 0.3355(6) 0.2010(6) 0.008(3) Uani d . 1 . . O O3b-1 0.8004(3) 0.6258(6) 0.8445(5) 0.006(3) Uani d . 1 . . O O3b-2 0.1398(3) 0.7093(6) 0.7724(6) 0.008(3) Uani d . 1 . . O O3b-3 0.4591(3) 0.6790(6) 0.7741(6) 0.007(3) Uani d . 1 . . O O3c-1 0.7530(3) 0.7022(7) 0.1893(6) 0.007(3) Uani d . 1 . . O O3c-2 0.1061(3) 0.6858(6) 0.2045(6) 0.007(3) Uani d . 1 . . O O3c-3 0.4310(3) 0.6776(6) 0.2101(6) 0.008(3) Uani d . 1 . . O O3d-1 0.9205(3) 0.2907(6) 0.7978(6) 0.007(3) Uani d . 1 . . O O3d-2 0.2397(3) 0.3629(6) 0.7626(6) 0.007(3) Uani d . 1 . . O O3d-3 0.5669(3) 0.3525(6) 0.7704(6) 0.008(3) Uani d . 1 . . 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 Asa-1 0.00297(14) 0.00395(16) 0.00315(15) 0.00153(12) 0.00251(13) 0.00044(12) As Asa-2 0.00293(13) 0.00387(15) 0.00303(14) 0.00147(11) 0.00226(13) 0.00009(11) As Asa-3 0.00323(13) 0.00435(16) 0.00296(14) 0.00176(11) 0.00250(13) 0.00045(11) As Asb-1 0.00265(14) 0.00406(16) 0.00274(15) 0.00134(11) 0.00201(13) 0.00018(11) As Asb-2 0.00299(14) 0.00390(16) 0.00298(14) 0.00134(12) 0.00250(13) 0.00019(11) As Asb-3 0.00310(13) 0.00359(15) 0.00306(14) 0.00141(11) 0.00241(13) 0.00046(11) As Nia-1 0.00500(18) 0.00476(19) 0.00568(18) 0.00156(15) 0.00448(16) -0.000110(10) Ni Nia-2 0.00468(18) 0.0044(2) 0.0051(2) 0.00178(16) 0.00401(17) 0.00045(15) Ni Nia-3 0.00443(19) 0.0048(2) 0.0056(2) 0.00128(15) 0.00415(18) -0.00021(15) Ni Nib-1 0.00476(19) 0.0051(2) 0.0048(2) 0.00195(15) 0.00411(18) 0.00034(15) Ni Nib-2 0.00464(18) 0.0047(2) 0.00548(19) 0.00216(15) 0.00394(17) 0.00064(15) Ni Nib-3 0.00422(18) 0.0049(2) 0.00498(19) 0.00187(15) 0.00366(17) 0.00044(15) Ni O1a-1 0.0024(9) 0.0049(11) 0.0026(10) 0.0006(8) 0.0013(9) -0.0009(8) O O1a-2 0.0031(10) 0.0068(11) 0.0033(10) 0.0025(8) 0.0019(9) 0.0001(8) O O1a-3 0.0026(10) 0.0059(11) 0.0022(10) 0.0011(8) 0.0008(9) -0.0009(8) O O1b-1 0.0046(10) 0.0071(11) 0.0064(10) 0.0031(8) 0.0039(9) 0.0010(8) O O1b-2 0.0033(10) 0.0046(11) 0.0040(10) 0.0023(8) 0.0015(9) 0.0006(8) O O1b-3 0.0052(10) 0.0057(11) 0.0033(10) 0.0047(8) 0.0027(9) 0.0022(8) O O2-1 0.0173(13) 0.0290(16) 0.0161(13) 0.0102(12) 0.0143(12) -0.0007(12) O O2-2 0.0103(10) 0.0074(11) 0.0087(10) 0.0049(9) 0.0087(9) 0.0025(8) O O2-3 0.0191(14) 0.038(2) 0.0153(13) 0.0168(14) 0.0140(12) 0.0025(13) O O3a-1 0.0188(13) 0.0098(12) 0.0142(13) 0.0109(10) 0.0129(12) 0.0064(9) O O3a-2 0.0110(11) 0.0052(11) 0.0083(11) 0.0053(9) 0.0087(10) 0.0034(8) O O3a-3 0.0123(11) 0.0046(11) 0.0100(11) 0.0042(9) 0.0101(10) 0.0031(8) O O3b-1 0.0119(11) 0.0058(11) 0.0095(11) 0.0054(9) 0.0100(10) 0.0038(8) O O3b-2 0.0125(11) 0.0069(11) 0.0101(11) 0.0079(9) 0.0100(10) 0.0057(9) O O3b-3 0.0113(11) 0.0044(11) 0.0104(12) 0.0051(9) 0.0101(11) 0.0050(9) O O3c-1 0.0042(10) 0.0090(12) 0.0075(11) -0.0018(9) 0.0045(10) -0.0053(9) O O3c-2 0.0051(10) 0.0055(11) 0.0080(11) -0.0014(9) 0.0053(10) -0.0030(8) O O3c-3 0.0054(10) 0.0055(11) 0.0079(11) -0.0019(9) 0.0049(10) -0.0040(9) O O3d-1 0.0066(10) 0.0057(11) 0.0109(11) -0.0022(8) 0.0078(10) -0.0041(8) O O3d-2 0.0048(10) 0.0062(11) 0.0076(11) -0.0014(9) 0.0047(9) -0.0037(9) O O3d-3 0.0062(10) 0.0090(12) 0.0083(11) 0.0007(9) 0.0056(10) -0.0033(9) O 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 Asa-1 O1a-1 . . 1.695(3) ? Asa-1 O2-1 . . 1.694(8) ? Asa-1 O3a-3 . . 1.658(3) ? Asa-1 O3c-3 . 1_545 1.665(3) ? Asa-2 O1a-2 . 1_665 1.690(3) ? Asa-2 O2-2 . . 1.757(6) ? Asa-2 O3a-1 . 1_565 1.618(4) ? Asa-2 O3c-1 . . 1.675(4) ? Asa-3 O1a-3 . . 1.674(2) ? Asa-3 O2-3 . . 1.690(8) ? Asa-3 O3a-2 . . 1.680(3) ? Asa-3 O3c-2 . 1_545 1.673(4) ? Asb-1 O1b-1 . 1_455 1.682(3) ? Asb-1 O2-3 . . 1.726(8) ? Asb-1 O3b-2 . 1_545 1.675(3) ? Asb-1 O3d-2 . . 1.680(3) ? Asb-2 O1b-2 . . 1.671(2) ? Asb-2 O2-1 . . 1.712(8) ? Asb-2 O3b-3 . 1_545 1.671(3) ? Asb-2 O3d-3 . . 1.677(4) ? Asb-3 O1a-1 . 1_565 2.231(7) ? Asb-3 O1b-3 . . 1.692(2) ? Asb-3 O2-2 . . 1.779(7) ? Asb-3 O3b-1 . . 1.709(3) ? Asb-3 O3d-1 . 1_565 1.680(2) ? Nia-1 O1a-1 . . 2.084(2) ? Nia-1 O1b-1 . 1_556 2.105(3) ? Nia-1 O2-2 . . 2.170(3) ? Nia-1 O3b-1 . . 2.131(6) ? Nia-1 O3c-2 . 1_656 2.021(3) ? Nia-1 O3d-1 . . 2.051(7) ? Nia-2 O1a-2 . . 2.070(2) ? Nia-2 O1b-2 . 1_556 2.049(3) ? Nia-2 O3a-2 . 1_556 2.116(7) ? Nia-2 O3b-2 . . 2.053(5) ? Nia-2 O3c-3 . 1_556 2.052(4) ? Nia-2 O3d-2 . . 2.162(7) ? Nia-3 O1a-3 . . 2.048(2) ? Nia-3 O1b-3 . 1_546 2.144(3) ? Nia-3 O3a-3 . 1_556 2.192(7) ? Nia-3 O3b-3 . . 2.076(5) ? Nia-3 O3c-1 . 1_556 2.026(3) ? Nia-3 O3d-3 . . 2.122(7) ? Nib-1 O1a-1 . 1_564 2.115(3) ? Nib-1 O1b-1 . 1_565 2.087(2) ? Nib-1 O3a-1 . . 1.967(3) ? Nib-1 O3b-1 . 1_554 2.056(7) ? Nib-1 O3c-1 . . 2.064(7) ? Nib-1 O3d-3 . 1_554 2.090(3) ? Nib-2 O1a-2 . 1_565 2.011(3) ? Nib-2 O1b-2 . 1_566 2.051(2) ? Nib-2 O3a-2 . 1_556 2.010(5) ? Nib-2 O3b-2 . . 2.158(7) ? Nib-2 O3c-2 . 1_556 2.210(7) ? Nib-2 O3d-1 . 1_455 2.116(3) ? Nib-3 O1a-3 . 1_565 2.019(3) ? Nib-3 O1b-3 . 1_556 2.049(2) ? Nib-3 O3a-3 . 1_556 2.026(5) ? Nib-3 O3b-3 . . 2.124(7) ? Nib-3 O3c-3 . 1_556 2.228(7) ? Nib-3 O3d-2 . . 2.041(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 _geom_angle_publ_flag O1a-1 Asa-1 O2-1 . . . 95.4(2) ? O1a-1 Asa-1 O3a-3 . . . 109.89(16) ? O1a-1 Asa-1 O3c-3 . . 1_545 113.0(2) ? O2-1 Asa-1 O3a-3 . . . 111.4(3) ? O2-1 Asa-1 O3c-3 . . 1_545 112.8(3) ? O3a-3 Asa-1 O3c-3 . . 1_545 113.08(17) ? O1a-2 Asa-2 O2-2 1_665 . . 98.9(2) ? O1a-2 Asa-2 O3a-1 1_665 . 1_565 113.06(15) ? O1a-2 Asa-2 O3c-1 1_665 . . 115.9(3) ? O2-2 Asa-2 O3a-1 . . 1_565 108.5(3) ? O2-2 Asa-2 O3c-1 . . . 99.8(2) ? O3a-1 Asa-2 O3c-1 1_565 . . 117.54(15) ? O1a-3 Asa-3 O2-3 . . . 107.5(3) ? O1a-3 Asa-3 O3a-2 . . . 112.09(14) ? O1a-3 Asa-3 O3c-2 . . 1_545 113.22(18) ? O2-3 Asa-3 O3a-2 . . . 104.1(3) ? O2-3 Asa-3 O3c-2 . . 1_545 105.4(2) ? O3a-2 Asa-3 O3c-2 . . 1_545 113.7(2) ? O1b-1 Asb-1 O2-3 1_455 . . 97.6(2) ? O1b-1 Asb-1 O3b-2 1_455 . 1_545 118.99(17) ? O1b-1 Asb-1 O3d-2 1_455 . . 112.2(2) ? O2-3 Asb-1 O3b-2 . . 1_545 105.6(3) ? O2-3 Asb-1 O3d-2 . . . 111.0(3) ? O3b-2 Asb-1 O3d-2 1_545 . . 110.41(15) ? O1b-2 Asb-2 O2-1 . . . 106.5(3) ? O1b-2 Asb-2 O3b-3 . . 1_545 112.41(13) ? O1b-2 Asb-2 O3d-3 . . . 113.79(18) ? O2-1 Asb-2 O3b-3 . . 1_545 102.0(3) ? O2-1 Asb-2 O3d-3 . . . 104.6(3) ? O3b-3 Asb-2 O3d-3 1_545 . . 116.0(2) ? O1a-1 Asb-3 O1b-3 1_565 . . 83.9(2) ? O1a-1 Asb-3 O2-2 1_565 . . 165.92(12) ? O1a-1 Asb-3 O3b-1 1_565 . . 78.4(2) ? O1a-1 Asb-3 O3d-1 1_565 . 1_565 84.4(3) ? O1b-3 Asb-3 O2-2 . . . 102.2(2) ? O1b-3 Asb-3 O3b-1 . . . 125.57(14) ? O1b-3 Asb-3 O3d-1 . . 1_565 113.57(12) ? O2-2 Asb-3 O3b-1 . . . 87.8(3) ? O2-2 Asb-3 O3d-1 . . 1_565 104.3(2) ? O3b-1 Asb-3 O3d-1 . . 1_565 115.25(15) ? O1a-1 Nia-1 O1b-1 . . 1_556 75.42(9) ? O1a-1 Nia-1 O2-2 . . . 103.32(9) ? O1a-1 Nia-1 O3b-1 . . . 90.96(18) ? O1a-1 Nia-1 O3c-2 . . 1_656 155.4(2) ? O1a-1 Nia-1 O3d-1 . . . 80.0(2) ? O1b-1 Nia-1 O2-2 1_556 . . 178.29(18) ? O1b-1 Nia-1 O3b-1 1_556 . . 110.3(2) ? O1b-1 Nia-1 O3c-2 1_556 . 1_656 91.94(11) ? O1b-1 Nia-1 O3d-1 1_556 . . 95.7(2) ? O2-2 Nia-1 O3b-1 . . . 68.5(2) ? O2-2 Nia-1 O3c-2 . . 1_656 89.65(11) ? O2-2 Nia-1 O3d-1 . . . 85.18(19) ? O3b-1 Nia-1 O3c-2 . . 1_656 113.36(18) ? O3b-1 Nia-1 O3d-1 . . . 149.45(12) ? O3c-2 Nia-1 O3d-1 1_656 . . 80.4(2) ? O1a-2 Nia-2 O1b-2 . . 1_556 78.98(10) ? O1a-2 Nia-2 O3a-2 . . 1_556 92.0(2) ? O1a-2 Nia-2 O3b-2 . . . 96.95(14) ? O1a-2 Nia-2 O3c-3 . . 1_556 155.4(3) ? O1a-2 Nia-2 O3d-2 . . . 83.8(2) ? O1b-2 Nia-2 O3a-2 1_556 . 1_556 83.3(2) ? O1b-2 Nia-2 O3b-2 1_556 . . 158.0(3) ? O1b-2 Nia-2 O3c-3 1_556 . 1_556 89.44(12) ? O1b-2 Nia-2 O3d-2 1_556 . . 90.9(2) ? O3a-2 Nia-2 O3b-2 1_556 . . 75.2(2) ? O3a-2 Nia-2 O3c-3 1_556 . 1_556 108.2(2) ? O3a-2 Nia-2 O3d-2 1_556 . . 173.44(11) ? O3b-2 Nia-2 O3c-3 . . 1_556 101.52(15) ? O3b-2 Nia-2 O3d-2 . . . 110.25(19) ? O3c-3 Nia-2 O3d-2 1_556 . . 74.6(2) ? O1a-3 Nia-3 O1b-3 . . 1_546 80.68(9) ? O1a-3 Nia-3 O3a-3 . . 1_556 89.2(2) ? O1a-3 Nia-3 O3b-3 . . . 90.85(14) ? O1a-3 Nia-3 O3c-1 . . 1_556 157.7(3) ? O1a-3 Nia-3 O3d-3 . . . 82.8(2) ? O1b-3 Nia-3 O3a-3 1_546 . 1_556 85.3(2) ? O1b-3 Nia-3 O3b-3 1_546 . . 155.7(3) ? O1b-3 Nia-3 O3c-1 1_546 . 1_556 95.61(13) ? O1b-3 Nia-3 O3d-3 1_546 . . 90.6(2) ? O3a-3 Nia-3 O3b-3 1_556 . . 71.7(2) ? O3a-3 Nia-3 O3c-1 1_556 . 1_556 112.5(2) ? O3a-3 Nia-3 O3d-3 1_556 . . 171.48(9) ? O3b-3 Nia-3 O3c-1 . . 1_556 100.43(15) ? O3b-3 Nia-3 O3d-3 . . . 111.06(19) ? O3c-1 Nia-3 O3d-3 1_556 . . 75.3(2) ? O1a-1 Nib-1 O1b-1 1_564 . 1_565 75.17(9) ? O1a-1 Nib-1 O3a-1 1_564 . . 163.8(3) ? O1a-1 Nib-1 O3b-1 1_564 . 1_554 74.4(2) ? O1a-1 Nib-1 O3c-1 1_564 . . 103.0(2) ? O1a-1 Nib-1 O3d-3 1_564 . 1_554 95.68(11) ? O1b-1 Nib-1 O3a-1 1_565 . . 99.78(9) ? O1b-1 Nib-1 O3b-1 1_565 . 1_554 93.8(2) ? O1b-1 Nib-1 O3c-1 1_565 . . 83.1(2) ? O1b-1 Nib-1 O3d-3 1_565 . 1_554 154.0(3) ? O3a-1 Nib-1 O3b-1 . . 1_554 90.8(2) ? O3a-1 Nib-1 O3c-1 . . . 91.5(2) ? O3a-1 Nib-1 O3d-3 . . 1_554 95.04(13) ? O3b-1 Nib-1 O3c-1 1_554 . . 176.47(10) ? O3b-1 Nib-1 O3d-3 1_554 . 1_554 107.3(2) ? O3c-1 Nib-1 O3d-3 . . 1_554 75.2(2) ? O1a-2 Nib-2 O1b-2 1_565 . 1_566 80.29(10) ? O1a-2 Nib-2 O3a-2 1_565 . 1_556 156.7(3) ? O1a-2 Nib-2 O3b-2 1_565 . . 82.5(2) ? O1a-2 Nib-2 O3c-2 1_565 . 1_556 87.6(2) ? O1a-2 Nib-2 O3d-1 1_565 . 1_455 96.76(13) ? O1b-2 Nib-2 O3a-2 1_566 . 1_556 92.32(14) ? O1b-2 Nib-2 O3b-2 1_566 . . 89.2(2) ? O1b-2 Nib-2 O3c-2 1_566 . 1_556 81.2(2) ? O1b-2 Nib-2 O3d-1 1_566 . 1_455 155.9(3) ? O3a-2 Nib-2 O3b-2 1_556 . . 75.2(2) ? O3a-2 Nib-2 O3c-2 1_556 . 1_556 113.28(19) ? O3a-2 Nib-2 O3d-1 1_556 . 1_455 98.68(14) ? O3b-2 Nib-2 O3c-2 . . 1_556 167.28(11) ? O3b-2 Nib-2 O3d-1 . . 1_455 114.23(18) ? O3c-2 Nib-2 O3d-1 1_556 . 1_455 74.81(19) ? O1a-3 Nib-3 O1b-3 1_565 . 1_556 83.72(9) ? O1a-3 Nib-3 O3a-3 1_565 . 1_556 156.9(3) ? O1a-3 Nib-3 O3b-3 1_565 . . 84.0(2) ? O1a-3 Nib-3 O3c-3 1_565 . 1_556 89.7(2) ? O1a-3 Nib-3 O3d-2 1_565 . . 89.32(13) ? O1b-3 Nib-3 O3a-3 1_556 . 1_556 88.89(14) ? O1b-3 Nib-3 O3b-3 1_556 . . 90.3(2) ? O1b-3 Nib-3 O3c-3 1_556 . 1_556 83.8(2) ? O1b-3 Nib-3 O3d-2 1_556 . . 156.2(3) ? O3a-3 Nib-3 O3b-3 1_556 . . 74.1(2) ? O3a-3 Nib-3 O3c-3 1_556 . 1_556 111.36(19) ? O3a-3 Nib-3 O3d-2 1_556 . . 105.48(14) ? O3b-3 Nib-3 O3c-3 . . 1_556 171.75(10) ? O3b-3 Nib-3 O3d-2 . . . 111.62(19) ? O3c-3 Nib-3 O3d-2 1_556 . . 73.4(2) ? Asa-1 O1a-1 Asb-3 . . 1_545 115.5(2) ? Asa-1 O1a-1 Nia-1 . . . 126.60(19) ? Asa-1 O1a-1 Nib-1 . . 1_546 119.9(2) ? Asb-3 O1a-1 Nia-1 1_545 . . 88.3(2) ? Asb-3 O1a-1 Nib-1 1_545 . 1_546 92.81(19) ? Nia-1 O1a-1 Nib-1 . . 1_546 104.53(9) ? Asa-2 O1a-2 Nia-2 1_445 . . 130.0(2) ? Asa-2 O1a-2 Nib-2 1_445 . 1_545 126.16(15) ? Nia-2 O1a-2 Nib-2 . . 1_545 100.67(10) ? Asa-3 O1a-3 Nia-3 . . . 130.65(15) ? Asa-3 O1a-3 Nib-3 . . 1_545 129.49(13) ? Nia-3 O1a-3 Nib-3 . . 1_545 99.81(9) ? Asb-1 O1b-1 Nia-1 1_655 . 1_554 124.0(2) ? Asb-1 O1b-1 Nib-1 1_655 . 1_545 120.90(18) ? Nia-1 O1b-1 Nib-1 1_554 . 1_545 104.77(9) ? Asb-2 O1b-2 Nia-2 . . 1_554 129.75(13) ? Asb-2 O1b-2 Nib-2 . . 1_544 130.10(15) ? Nia-2 O1b-2 Nib-2 1_554 . 1_544 100.04(9) ? Asb-3 O1b-3 Nia-3 . . 1_564 135.03(15) ? Asb-3 O1b-3 Nib-3 . . 1_554 127.88(14) ? Nia-3 O1b-3 Nib-3 1_564 . 1_554 95.79(9) ? Asa-1 O2-1 Asb-2 . . . 152.34(14) ? Asa-2 O2-2 Asb-3 . . . 126.09(16) ? Asa-2 O2-2 Nia-1 . . . 132.6(3) ? Asb-3 O2-2 Nia-1 . . . 99.2(3) ? Asa-3 O2-3 Asb-1 . . . 157.73(15) ? Asa-2 O3a-1 Nib-1 1_545 . . 157.1(2) ? Asa-3 O3a-2 Nia-2 . . 1_554 119.8(3) ? Asa-3 O3a-2 Nib-2 . . 1_554 126.3(4) ? Nia-2 O3a-2 Nib-2 1_554 . 1_554 106.13(15) ? Asa-1 O3a-3 Nia-3 . . 1_554 114.6(3) ? Asa-1 O3a-3 Nib-3 . . 1_554 135.1(4) ? Nia-3 O3a-3 Nib-3 1_554 . 1_554 106.66(16) ? Asb-3 O3b-1 Nia-1 . . . 103.0(3) ? Asb-3 O3b-1 Nib-1 . . 1_556 113.2(3) ? Nia-1 O3b-1 Nib-1 . . 1_556 140.30(14) ? Asb-1 O3b-2 Nia-2 1_565 . . 140.1(4) ? Asb-1 O3b-2 Nib-2 1_565 . . 114.9(3) ? Nia-2 O3b-2 Nib-2 . . . 103.12(15) ? Asb-2 O3b-3 Nia-3 1_565 . . 128.1(4) ? Asb-2 O3b-3 Nib-3 1_565 . . 117.6(3) ? Nia-3 O3b-3 Nib-3 . . . 107.41(16) ? Asa-2 O3c-1 Nia-3 . . 1_554 129.9(4) ? Asa-2 O3c-1 Nib-1 . . . 123.5(3) ? Nia-3 O3c-1 Nib-1 1_554 . . 106.58(19) ? Asa-3 O3c-2 Nia-1 1_565 . 1_454 130.3(4) ? Asa-3 O3c-2 Nib-2 1_565 . 1_554 120.1(3) ? Nia-1 O3c-2 Nib-2 1_454 . 1_554 99.75(18) ? Asa-1 O3c-3 Nia-2 1_565 . 1_554 134.8(4) ? Asa-1 O3c-3 Nib-3 1_565 . 1_554 114.7(3) ? Nia-2 O3c-3 Nib-3 1_554 . 1_554 104.54(18) ? Asb-3 O3d-1 Nia-1 1_545 . . 107.0(3) ? Asb-3 O3d-1 Nib-2 1_545 . 1_655 150.4(4) ? Nia-1 O3d-1 Nib-2 . . 1_655 101.95(17) ? Asb-1 O3d-2 Nia-2 . . . 113.0(3) ? Asb-1 O3d-2 Nib-3 . . . 134.0(4) ? Nia-2 O3d-2 Nib-3 . . . 107.37(17) ? Asb-2 O3d-3 Nia-3 . . . 118.6(3) ? Asb-2 O3d-3 Nib-1 . . 1_556 130.1(4) ? Nia-3 O3d-3 Nib-1 . . 1_556 102.21(17) ? data_alpha-Zn2As2O7 _chemical_name_systematic 'Dizinc(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 O7 Zn2' _chemical_formula_structural 'Zn2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 392.6 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'I 2/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 20.5802(3) _cell_length_b 8.43600(10) _cell_length_c 9.61800(10) _cell_angle_alpha 90 _cell_angle_beta 106.5640(7) _cell_angle_gamma 90 _cell_volume 1600.53(3) _cell_formula_units_Z 12 _cell_measurement_reflns_used 10939 _cell_measurement_theta_min 3.5013 _cell_measurement_theta_max 44.911 _cell_measurement_temperature 240 _cell_special_details ? _exptl_crystal_type_of_structure cryst _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.024 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.8862 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2184 _exptl_absorpt_coefficient_mu 21.284 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_absorpt_correction_T_min 0.3614 _exptl_absorpt_correction_T_max 0.7489 _exptl_special_details ? _diffrn_ambient_temperature 240 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w- and \f-scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 39828 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_unetI/netI 0.0315 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 45.04 _diffrn_reflns_theta_full 45.04 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 6626 _reflns_number_gt 4899 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0234 _refine_ls_wR_factor_gt 0.0295 _refine_ls_wR_factor_ref 0.0322 _refine_ls_goodness_of_fit_ref 1.23 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 6626 _refine_ls_number_parameters 151 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0023 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 1.01 _refine_diff_density_min -0.90 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 191E1(5) _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 Zn 0.284 1.430 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 '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 'APEX2 (Bruker, 2004)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'APEX2' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _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 As As-1 0.258447(7) -0.016048(17) 0.297700(15) 0.00454(3) Uani d . 1 . . As As-2 0.596944(7) -0.000579(18) 0.287254(16) 0.00519(3) Uani d . 1 . . As As-3 0.930450(7) -0.014497(18) 0.799505(15) 0.00486(4) Uani d . 1 . . Zn Zn-1 0.181506(9) -0.18777(2) -0.01985(2) 0.00741(4) Uani d . 1 . . Zn Zn-2 0.486477(9) -0.18695(2) 0.018840(19) 0.00698(4) Uani d . 1 . . Zn Zn-3 0.835592(8) -0.18678(2) 0.001230(19) 0.00661(4) Uani d . 1 . . O O1-1 0.20546(6) -0.00848(13) 0.13002(11) 0.0078(3) Uani d . 1 . . O O1-2 0.53133(6) 0.01142(13) 0.13653(12) 0.0070(2) Uani d . 1 . . O O1-3 0.86895(6) 0.00046(13) 0.14238(12) 0.0074(2) Uani d . 1 . . O O2-1 0.33871(6) -0.05413(17) 0.28695(15) 0.0154(3) Uani d . 1 . . O O2-2 1 -0.0844(2) 0.75 0.0136(5) Uani d . 1 . . O O3-1 0.24586(6) -0.17238(13) 0.39308(12) 0.0079(3) Uani d . 1 . . O O3-2 0.59151(6) -0.15981(13) 0.38681(12) 0.0078(3) Uani d . 1 . . O O3-3 0.94481(6) -0.15382(14) 0.39066(13) 0.0130(3) Uani d . 1 . . O O3-4 0.26127(6) -0.15497(13) 0.88728(12) 0.0081(3) Uani d . 1 . . O O3-5 0.61163(6) -0.16112(14) 0.88652(14) 0.0136(3) Uani d . 1 . . O O3-6 0.91458(6) -0.16593(13) 0.89733(12) 0.0082(3) Uani d . 1 . . 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 As-1 0.00491(5) 0.00483(6) 0.00373(5) 0.00005(4) 0.00097(4) 0.00006(4) As As-2 0.00513(5) 0.00531(5) 0.00443(5) -0.00086(4) 0.00021(4) 0.00072(4) As As-3 0.00452(6) 0.00519(6) 0.00444(6) -0.00044(4) 0.00059(4) 0.00060(4) As Zn-1 0.00796(7) 0.00556(7) 0.00729(7) 0.00006(5) -0.00011(5) -0.00006(5) Zn Zn-2 0.00738(7) 0.00545(7) 0.00721(7) -0.00028(5) 0.00064(5) 0.00013(5) Zn Zn-3 0.00653(7) 0.00555(7) 0.00732(7) 0.00035(5) 0.00124(5) -0.00010(5) Zn O1-1 0.0111(4) 0.0060(4) 0.0045(4) 0.0009(3) -0.0008(3) -0.0003(3) O O1-2 0.0070(4) 0.0067(4) 0.0054(4) -0.0014(3) -0.0012(3) 0.0001(3) O O1-3 0.0076(4) 0.0065(4) 0.0059(4) 0.0001(3) -0.0018(3) -0.0005(3) O O2-1 0.0077(4) 0.0219(6) 0.0191(6) 0.0025(4) 0.0077(4) 0.0021(5) O O2-2 0.0075(6) 0.0144(7) 0.0218(8) 0 0.0089(6) 0 O O3-1 0.0083(4) 0.0069(4) 0.0091(4) 0.0012(3) 0.0033(3) 0.0039(3) O O3-2 0.0080(4) 0.0075(4) 0.0086(4) 0.0017(3) 0.0034(3) 0.0039(3) O O3-3 0.0146(5) 0.0089(5) 0.0135(5) 0.0037(4) 0.0004(4) 0.0051(4) O O3-4 0.0093(4) 0.0066(4) 0.0089(4) 0.0021(3) 0.0034(3) 0.0036(3) O O3-5 0.0161(5) 0.0085(5) 0.0132(5) 0.0034(4) -0.0007(4) 0.0036(4) O O3-6 0.0088(4) 0.0082(4) 0.0088(4) 0.0019(3) 0.0045(3) 0.0035(3) O 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 As-1 O1-1 . . 1.6707(10) ? As-1 O2-1 . . 1.7146(13) ? As-1 O3-1 . . 1.6683(11) ? As-1 O3-4 . 4_554 1.6729(11) ? As-2 O1-2 . . 1.6790(10) ? As-2 O2-1 . 2_655 1.7338(14) ? As-2 O3-2 . . 1.6718(12) ? As-2 O3-5 . 4_554 1.6429(12) ? As-3 O1-3 . 4_555 1.6761(10) ? As-3 O2-2 . . 1.7354(6) ? As-3 O3-3 . 4_555 1.6506(12) ? As-3 O3-6 . . 1.6731(12) ? Zn-1 O1-1 . . 2.0502(11) ? Zn-1 O1-3 . 3_655 2.0655(10) ? Zn-1 O3-1 . 7_545 2.0183(10) ? Zn-1 O3-4 . 1_554 2.0990(13) ? Zn-1 O3-5 . 8_444 1.9405(12) ? Zn-2 O1-2 . . 2.0828(10) ? Zn-2 O1-2 . 3_655 2.0609(11) ? Zn-2 O3-2 . 2_655 2.0693(13) ? Zn-2 O3-3 . 7_645 1.9646(12) ? Zn-2 O3-6 . 8_444 2.0272(11) ? Zn-3 O1-1 . 3_655 2.1006(11) ? Zn-3 O1-3 . . 2.0683(11) ? Zn-3 O3-1 . 2_655 2.1977(13) ? Zn-3 O3-2 . 7_645 2.0406(10) ? Zn-3 O3-4 . 8_544 2.0897(10) ? Zn-3 O3-6 . 1_554 2.1443(13) ? 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 O1-1 As-1 O2-1 . . . 108.90(6) ? O1-1 As-1 O3-1 . . . 113.58(5) ? O1-1 As-1 O3-4 . . 4_554 112.42(5) ? O2-1 As-1 O3-1 . . . 100.85(6) ? O2-1 As-1 O3-4 . . 4_554 107.46(6) ? O3-1 As-1 O3-4 . . 4_554 112.74(6) ? O1-2 As-2 O2-1 . . 2_655 100.43(6) ? O1-2 As-2 O3-2 . . . 111.98(5) ? O1-2 As-2 O3-5 . . 4_554 114.90(6) ? O2-1 As-2 O3-2 2_655 . . 102.13(6) ? O2-1 As-2 O3-5 2_655 . 4_554 114.83(7) ? O3-2 As-2 O3-5 . . 4_554 111.44(6) ? O1-3 As-3 O2-2 4_555 . . 104.27(4) ? O1-3 As-3 O3-3 4_555 . 4_555 113.14(5) ? O1-3 As-3 O3-6 4_555 . . 110.04(5) ? O2-2 As-3 O3-3 . . 4_555 113.65(7) ? O2-2 As-3 O3-6 . . . 101.74(7) ? O3-3 As-3 O3-6 4_555 . . 113.09(6) ? O1-1 Zn-1 O1-3 . . 3_655 79.50(4) ? O1-1 Zn-1 O3-1 . . 7_545 91.05(4) ? O1-1 Zn-1 O3-4 . . 1_554 98.14(5) ? O1-1 Zn-1 O3-5 . . 8_444 143.97(6) ? O1-3 Zn-1 O3-1 3_655 . 7_545 163.16(5) ? O1-3 Zn-1 O3-4 3_655 . 1_554 89.04(5) ? O1-3 Zn-1 O3-5 3_655 . 8_444 93.00(5) ? O3-1 Zn-1 O3-4 7_545 . 1_554 78.45(5) ? O3-1 Zn-1 O3-5 7_545 . 8_444 102.69(5) ? O3-4 Zn-1 O3-5 1_554 . 8_444 117.08(5) ? O1-2 Zn-2 O1-2 . . 3_655 77.08(4) ? O1-2 Zn-2 O3-2 . . 2_655 87.24(5) ? O1-2 Zn-2 O3-3 . . 7_645 99.04(4) ? O1-2 Zn-2 O3-6 . . 8_444 160.52(5) ? O1-2 Zn-2 O3-2 3_655 . 2_655 103.81(5) ? O1-2 Zn-2 O3-3 3_655 . 7_645 140.28(6) ? O1-2 Zn-2 O3-6 3_655 . 8_444 94.14(4) ? O3-2 Zn-2 O3-3 2_655 . 7_645 115.57(5) ? O3-2 Zn-2 O3-6 2_655 . 8_444 77.91(5) ? O3-3 Zn-2 O3-6 7_645 . 8_444 98.72(5) ? O1-1 Zn-3 O1-3 3_655 . . 78.29(4) ? O1-1 Zn-3 O3-1 3_655 . 2_655 90.32(5) ? O1-1 Zn-3 O3-2 3_655 . 7_645 157.47(5) ? O1-1 Zn-3 O3-4 3_655 . 8_544 94.41(4) ? O1-1 Zn-3 O3-6 3_655 . 1_554 83.34(5) ? O1-3 Zn-3 O3-1 . . 2_655 78.95(4) ? O1-3 Zn-3 O3-2 . . 7_645 94.67(4) ? O1-3 Zn-3 O3-4 . . 8_544 152.68(5) ? O1-3 Zn-3 O3-6 . . 1_554 95.13(5) ? O3-1 Zn-3 O3-2 2_655 . 7_645 109.51(5) ? O3-1 Zn-3 O3-4 2_655 . 8_544 74.76(4) ? O3-1 Zn-3 O3-6 2_655 . 1_554 172.12(4) ? O3-2 Zn-3 O3-4 7_645 . 8_544 100.93(4) ? O3-2 Zn-3 O3-6 7_645 . 1_554 75.93(5) ? O3-4 Zn-3 O3-6 8_544 . 1_554 110.28(5) ? As-1 O1-1 Zn-1 . . . 127.62(6) ? As-1 O1-1 Zn-3 . . 3_655 130.55(6) ? Zn-1 O1-1 Zn-3 . . 3_655 100.43(4) ? As-2 O1-2 Zn-2 . . . 122.92(6) ? As-2 O1-2 Zn-2 . . 3_655 127.04(6) ? Zn-2 O1-2 Zn-2 . . 3_655 102.92(4) ? As-3 O1-3 Zn-1 4_554 . 3_655 126.01(6) ? As-3 O1-3 Zn-3 4_554 . . 132.05(6) ? Zn-1 O1-3 Zn-3 3_655 . . 101.01(4) ? As-1 O2-1 As-2 . . 2_655 146.94(9) ? As-3 O2-2 As-3 . . 2_756 140.28(11) ? As-1 O3-1 Zn-1 . . 7_545 126.15(6) ? As-1 O3-1 Zn-3 . . 2_655 123.81(6) ? Zn-1 O3-1 Zn-3 7_545 . 2_655 102.68(5) ? As-2 O3-2 Zn-2 . . 2_655 121.80(6) ? As-2 O3-2 Zn-3 . . 7_645 130.74(7) ? Zn-2 O3-2 Zn-3 2_655 . 7_645 104.12(5) ? As-3 O3-3 Zn-2 4_554 . 7_645 145.17(9) ? As-1 O3-4 Zn-1 4_555 . 1_556 114.60(6) ? As-1 O3-4 Zn-3 4_555 . 8_446 137.21(7) ? Zn-1 O3-4 Zn-3 1_556 . 8_446 103.70(5) ? As-2 O3-5 Zn-1 4_555 . 8_546 143.54(9) ? As-3 O3-6 Zn-2 . . 8_546 124.35(7) ? As-3 O3-6 Zn-3 . . 1_556 128.33(6) ? Zn-2 O3-6 Zn-3 8_546 . 1_556 101.94(5) ? data_beta-Zn2As2O7-superspace _chemical_name_systematic 'Zinc(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 O7 Zn2' _chemical_formula_structural 'Zn2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 392.6 _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 6.72480(10) _cell_length_b 8.4605(2) _cell_length_c 4.77910(10) _cell_angle_alpha 90 _cell_angle_beta 105.3190(10) _cell_angle_gamma 90 _cell_volume 262.216(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.31900(10) 0.00000 0.37170(10) _exptl_crystal_type_of_structure mod _exptl_crystal_description fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.9708 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 364 _exptl_absorpt_coefficient_mu 21.652 _exptl_absorpt_correction_type none _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_absorpt_correction_T_min 0.2120 _exptl_absorpt_correction_T_max 0.7898 _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 graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24775 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_av_unetI/netI 0.0435 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 56.1 _diffrn_reflns_theta_full 55.53 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 2 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 8539 _reflns_number_gt 3694 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0922 _refine_ls_R_factor_gt 0.0292 _refine_ls_wR_factor_gt 0.0381 _refine_ls_wR_factor_ref 0.0462 _refine_ls_goodness_of_fit_ref 0.92 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 8539 _refine_ls_number_parameters 135 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _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 0.0307 _refine_ls_shift/su_mean 0.0022 _refine_diff_density_max 1.22 _refine_diff_density_min -1.28 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 88E1(4) _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 O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' Zn 0.284 1.430 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' As 0.050 2.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'APEX2' _computing_structure_solution 'coordinates taken from an isotypic compound' _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' 1764 1486 0.021 0.030 Sat1 '1st-order satellites' 3256 1787 0.037 0.045 Sat2 '2nd-order satellites' 3519 421 0.094 0.150 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 As As 0.778336(16) 0 0.59371(2) 0.00733(2) Uani d . 1 . . Zn Zn 0.5 0.189961(17) 0 0.01183(3) Uani d . 1 . . O O1 0.60159(13) 0 0.27379(17) 0.00955(15) Uani d . 1 . . O O2 1 -0.0555(3) 0.5 0.0320(6) Uani d . 0.5 . . O O3 0.77638(11) -0.16236(8) 0.78521(14) 0.01460(16) Uani d . 1 . . 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 As 0.00722(4) 0.00790(4) 0.00575(4) 0 -0.00025(2) 0 As Zn 0.01428(6) 0.00676(5) 0.01090(5) 0 -0.00292(4) 0 Zn O1 0.0107(2) 0.0090(2) 0.0068(2) 0 -0.00145(19) 0 O O2 0.0133(6) 0.0439(12) 0.0440(11) 0 0.0168(7) 0 O O3 0.0189(3) 0.0106(2) 0.0128(2) 0.0046(2) 0.0016(2) 0.00398(17) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.31904 0.37169 2 0.63808 0.74338 3 0.95712 1.11507 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 Asx1 As x 1 Asy1 As y 1 Asz1 As z 1 Asx2 As x 2 Asy2 As y 2 Asz2 As z 2 Znx1 Zn x 1 Zny1 Zn y 1 Znz1 Zn z 1 Znx2 Zn x 2 Zny2 Zn y 2 Znz2 Zn z 2 Znx3 Zn x 3 Zny3 Zn y 3 Znz3 Zn z 3 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 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Asx1 0 0 Asy1 0.007880(18) 0.009791(18) Asz1 0 0 Asx2 -0.00183(3) -0.00012(3) Asy2 0 0 Asz2 0.00175(4) 0.00301(4) Znx1 0 0.03255(5) Zny1 0.00456(5) 0 Znz1 0 -0.02492(6) Znx2 0 -0.00876(10) Zny2 0.00097(18) 0 Znz2 0 -0.00123(13) Znx3 0 0.00325(15) Zny3 0.0029(3) 0 Znz3 0 -0.0049(2) O1x1 0 0 O1y1 0.00254(12) -0.01011(12) O1z1 0 0 O1x2 0.0033(2) -0.0052(2) O1y2 0 0 O1z2 -0.0006(3) 0.0023(3) O2x1 0 -0.0148(4) O2y1 0.0194(7) 0 O2z1 0 -0.0576(8) O3x1 0.0108(3) 0.0393(2) O3y1 -0.00301(17) 0.00701(19) O3z1 0.0142(3) -0.0057(3) O3x2 -0.0020(4) -0.0193(4) O3y2 -0.0006(3) -0.0073(3) O3z2 -0.0028(6) 0.0027(6) 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 AsU111 As U11 1 AsU221 As U22 1 AsU331 As U33 1 AsU121 As U12 1 AsU131 As U13 1 AsU231 As U23 1 AsU112 As U11 2 AsU222 As U22 2 AsU332 As U33 2 AsU122 As U12 2 AsU132 As U13 2 AsU232 As U23 2 ZnU111 Zn U11 1 ZnU221 Zn U22 1 ZnU331 Zn U33 1 ZnU121 Zn U12 1 ZnU131 Zn U13 1 ZnU231 Zn U23 1 ZnU112 Zn U11 2 ZnU222 Zn U22 2 ZnU332 Zn U33 2 ZnU122 Zn U12 2 ZnU132 Zn U13 2 ZnU232 Zn 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 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 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 AsU111 0 0 AsU221 0 0 AsU331 0 0 AsU121 -0.00181(4) 0.00137(4) AsU131 0 0 AsU231 0.00140(4) -0.00088(4) AsU112 0.00059(8) -0.00093(7) AsU222 0.00103(8) -0.00098(7) AsU332 0.00032(7) -0.00042(7) AsU122 0 0 AsU132 -0.00097(6) 0.00109(6) AsU232 0 0 ZnU111 0.00503(17) 0 ZnU221 -0.00038(12) 0 ZnU331 0.00030(15) 0 ZnU121 0 -0.00122(7) ZnU131 -0.00273(10) 0 ZnU231 0 0.00057(7) ZnU112 -0.0129(3) 0 ZnU222 -0.0004(2) 0 ZnU332 -0.0068(3) 0 ZnU122 0 -0.00104(14) ZnU132 0.0102(2) 0 ZnU232 0 -0.00096(13) O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 0.0004(3) 0.0013(3) O1U131 0 0 O1U231 -0.0008(3) -0.0006(3) O1U112 0.0003(6) 0.0003(5) O1U222 -0.0001(6) 0.0000(6) O1U332 -0.0003(5) 0.0002(5) O1U122 0 0 O1U132 -0.0003(4) 0.0003(5) O1U232 0 0 O2U111 -0.0098(17) 0 O2U221 0.003(4) 0 O2U331 -0.026(3) 0 O2U121 0 -0.0070(12) O2U131 -0.0145(19) 0 O2U231 0 -0.0015(16) O3U111 0.0128(10) 0.0077(6) O3U221 0.0019(5) 0.0027(5) O3U331 0.0016(6) 0.0016(5) O3U121 0.0040(7) 0.0030(4) O3U131 -0.0064(6) -0.0046(4) O3U231 -0.0018(4) -0.0002(4) O3U112 -0.0048(14) -0.0023(9) O3U222 -0.0030(11) 0.0022(10) O3U332 -0.0022(11) -0.0004(10) O3U122 0.0012(10) 0.0012(7) O3U132 -0.0051(10) -0.0013(8) O3U232 -0.0018(9) 0.0009(8) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Zn 0.25 1 O2 0.75 0.5 O3 0.03466(6) 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 As O1 ? 1.6768(14) 1.6689(14) 1.6725(14) . . As O2 ? 1.7735(13) 1.6769(10) 1.721(2) . . As O2 ? 1.7735(13) 1.6769(10) 1.722(2) . 3_7565 As O3 ? 1.687(4) 1.636(4) 1.662(4) . . As O3 ? 1.687(4) 1.636(4) 1.661(4) . 4_5555 Zn O1 ? 2.1311(19) 2.033(2) 2.079(2) . . Zn O1 ? 2.1216(19) 2.033(2) 2.078(2) . 2_6555 Zn O3 ? 2.119(4) 1.929(5) 2.020(4) . 5_4545 Zn O3 ? 2.119(4) 1.929(5) 2.018(4) . 6_6565 Zn O3 ? 2.800(5) 2.126(5) 2.361(5) . 3_6565 Zn O3 ? 2.796(5) 2.126(5) 2.358(5) . 4_5545 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 O1 As O2 ? 111.01(14) 94.55(12) 103.35(13) . . . O1 As O2 ? 111.01(14) 94.55(12) 103.20(13) . . 3_7565 O1 As O3 ? 117.19(14) 112.34(14) 113.36(14) . . . O1 As O3 ? 117.19(14) 112.34(14) 113.37(14) . . 4_5555 O2 As O3 ? 100.48(19) 97.5(2) 99.7(2) . . . O2 As O3 ? 114.7(2) 110.2(2) 113.1(2) . . 4_5555 O2 As O3 ? 114.7(2) 110.2(2) 113.1(2) 3_7565 . . O2 As O3 ? 100.48(19) 97.5(2) 99.7(2) 3_7565 . 4_5555 O3 As O3 ? 114.2(2) 111.3(2) 112.7(2) . . 4_5555 O1 Zn O1 ? 79.56(12) 76.55(7) 77.94(10) . . 2_6555 O1 Zn O3 ? 158.71(16) 134.53(16) 151.32(16) . . 5_4545 O1 Zn O3 ? 97.16(13) 89.91(13) 94.65(13) . . 6_6565 O1 Zn O3 ? 86.16(13) 72.39(11) 79.20(13) . . 3_6565 O1 Zn O3 ? 98.39(16) 82.13(11) 92.00(13) . . 4_5545 O1 Zn O3 ? 97.16(13) 89.76(13) 94.61(13) 2_6555 . 5_4545 O1 Zn O3 ? 158.76(16) 135.17(16) 151.52(16) 2_6555 . 6_6565 O1 Zn O3 ? 98.39(16) 81.86(11) 91.93(13) 2_6555 . 3_6565 O1 Zn O3 ? 86.21(13) 72.78(11) 79.30(13) 2_6555 . 4_5545 O3 Zn O3 ? 110.43(18) 101.09(18) 103.2(2) 5_4545 . 6_6565 O3 Zn O3 ? 75.96(19) 62.59(16) 73.57(18) 5_4545 . 3_6565 O3 Zn O3 ? 129.33(18) 109.99(19) 113.93(19) 5_4545 . 4_5545 O3 Zn O3 ? 128.51(18) 109.99(19) 113.78(19) 6_6565 . 3_6565 O3 Zn O3 ? 75.99(18) 62.79(16) 73.68(18) 6_6565 . 4_5545 O3 Zn O3 ? 171.79(18) 163.26(16) 168.44(19) 3_6565 . 4_5545 As O1 Zn ? 130.48(7) 123.81(7) 127.66(7) . . . As O1 Zn ? 130.48(7) 123.81(7) 127.69(7) . . 3_6555 Zn O1 Zn ? 103.70(8) 100.92(8) 101.85(9) . . 3_6555 As O2 As ? 152.9(3) 149.18(16) 150.7(2) . . 2_7565 As O3 Zn ? 142.6(3) 117.8(3) 133.1(3) . . 5_5465 As O3 Zn ? 123.2(2) 107.7(2) 116.4(2) . . 3_6565 Zn O3 Zn ? 118.8(2) 103.2(2) 106.4(2) 5_5465 . 3_6565 data_alpha-Co2As2O7-superspace _chemical_name_systematic 'Dicobalt(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 Co2 O7' _chemical_formula_structural 'Co2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 379.7 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_Hall ? _space_group_ssg_name 'C-1(\a\b\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4 4 -x1+1/2,-x2+1/2,-x3,-x4 _cell_length_a 6.5980(10) _cell_length_b 8.5230(10) _cell_length_c 4.7510(10) _cell_angle_alpha 89.300(10) _cell_angle_beta 103.359(5) _cell_angle_gamma 88.771(3) _cell_volume 259.85(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4217 _cell_measurement_theta_min 2.682 _cell_measurement_theta_max 30.484 _cell_measurement_temperature 295 _cell_special_details ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.20000 0.20000 0.20000 _exptl_crystal_type_of_structure mod _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.022 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.8513 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 352 _exptl_absorpt_coefficient_mu 19.001 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Habitus (Herrendorf, 1997)' _exptl_absorpt_correction_T_min 0.1088 _exptl_absorpt_correction_T_max 0.5898 _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 graphite _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7549 _diffrn_reflns_av_R_equivalents 0.0548 _diffrn_reflns_av_unetI/netI 0.0201 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 30.52 _diffrn_reflns_theta_full 30.1 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 2 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ; The modulation wave vectors have been corrected as they lack the y-components ; _reflns_number_total 3866 _reflns_number_gt 3229 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_gt 0.0338 _refine_ls_wR_factor_ref 0.0342 _refine_ls_goodness_of_fit_ref 1.63 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3866 _refine_ls_number_parameters 251 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0186 _refine_ls_shift/su_mean 0.0017 _refine_diff_density_max -1.50 _refine_diff_density_min 1.61 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 744E1(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 Co 0.349 0.972 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 '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 'SMART (Bruker, 2004)' _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _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' 779 734 0.028 0.035 Sat1 '1st-order satellites' 1541 1221 0.031 0.034 Sat2 '2nd-order satellites' 1546 1274 0.028 0.033 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 As As 0.77406(3) -0.00001(2) 0.59301(4) 0.00739(6) Uani d . 1 . . Co Co 0.49045(4) -0.18987(3) 0.01305(6) 0.00934(8) Uani d . 1 . . O O1 0.6050(2) 0.00294(16) 0.2739(3) 0.0105(4) Uani d . 1 . . O O2 1 0 0.5 0.0244(7) Uani d . 1 . . O O3 0.7818(2) -0.16407(15) -0.2212(3) 0.0136(4) Uani d . 1 . . O O3b -0.7667(2) -0.16032(17) 0.2144(3) 0.0114(4) Uani d . 1 . . 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 As 0.00785(10) 0.00669(10) 0.00696(10) 0.00061(6) 0.00037(7) -0.00052(7) As Co 0.00960(13) 0.00740(13) 0.00999(13) 0.00064(9) 0.00020(10) -0.00049(9) Co O1 0.0131(6) 0.0084(6) 0.0076(6) -0.0005(5) -0.0028(5) -0.0011(5) O O2 0.0121(10) 0.0342(13) 0.0300(11) 0.0014(8) 0.0116(9) 0.0021(10) O O3 0.0160(7) 0.0088(6) 0.0147(6) 0.0034(5) 0.0013(5) 0.0047(5) O O3b 0.0121(6) 0.0096(6) 0.0129(6) -0.0014(5) 0.0029(5) -0.0053(5) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.20000 0.20000 0.20000 2 0.40000 0.40000 0.40000 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 Asx1 As x 1 Asy1 As y 1 Asz1 As z 1 Asx2 As x 2 Asy2 As y 2 Asz2 As z 2 Cox1 Co x 1 Coy1 Co y 1 Coz1 Co z 1 Cox2 Co x 2 Coy2 Co y 2 Coz2 Co 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 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 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 O3bx1 O3b x 1 O3by1 O3b y 1 O3bz1 O3b z 1 O3bx2 O3b x 2 O3by2 O3b y 2 O3bz2 O3b z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Asx1 -0.00105(3) 0.01609(4) Asy1 0.00577(3) 0.01377(3) Asz1 -0.00576(5) -0.01465(5) Asx2 -0.00892(4) -0.00126(4) Asy2 0.00123(3) -0.01576(3) Asz2 0.00966(5) 0.02475(5) Cox1 0.00676(5) -0.00866(5) Coy1 -0.00192(3) -0.00575(4) Coz1 0.00231(6) 0.00944(7) Cox2 0.01495(5) -0.01469(5) Coy2 0.00467(4) 0.00243(4) Coz2 -0.01944(7) 0.00555(6) O1x1 0.0009(2) 0.0029(2) O1y1 0.00728(18) -0.00370(17) O1z1 -0.0061(3) 0.0009(3) O1x2 0.0264(3) 0.0119(3) O1y2 -0.01120(18) -0.00234(18) O1z2 0.0033(3) -0.0013(3) O2x1 0 0.0032(4) O2y1 0 0.0667(3) O2z1 0 -0.0378(5) O2x2 0 0.0289(4) O2y2 0 -0.0493(3) O2z2 0 0.1181(6) O3x1 -0.0019(2) 0.0448(3) O3y1 0.00499(18) 0.00860(19) O3z1 -0.0025(3) -0.0444(3) O3x2 -0.0365(3) -0.0367(3) O3y2 0.00349(19) -0.01400(19) O3z2 0.0227(4) 0.0291(3) O3bx1 0.0027(2) -0.0079(2) O3by1 -0.00253(18) 0.00523(18) O3bz1 0.0023(3) 0.0031(3) O3bx2 0.0160(3) -0.0146(2) O3by2 -0.01216(18) -0.00143(19) O3bz2 0.0120(3) 0.0021(3) 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 AsU111 As U11 1 AsU221 As U22 1 AsU331 As U33 1 AsU121 As U12 1 AsU131 As U13 1 AsU231 As U23 1 AsU112 As U11 2 AsU222 As U22 2 AsU332 As U33 2 AsU122 As U12 2 AsU132 As U13 2 AsU232 As U23 2 CoU111 Co U11 1 CoU221 Co U22 1 CoU331 Co U33 1 CoU121 Co U12 1 CoU131 Co U13 1 CoU231 Co U23 1 CoU112 Co U11 2 CoU222 Co U22 2 CoU332 Co U33 2 CoU122 Co U12 2 CoU132 Co U13 2 CoU232 Co 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 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 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 O3bU111 O3b U11 1 O3bU221 O3b U22 1 O3bU331 O3b U33 1 O3bU121 O3b U12 1 O3bU131 O3b U13 1 O3bU231 O3b U23 1 O3bU112 O3b U11 2 O3bU222 O3b U22 2 O3bU332 O3b U33 2 O3bU122 O3b U12 2 O3bU132 O3b U13 2 O3bU232 O3b U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin AsU111 0.00003(10) -0.00019(10) AsU221 0.00038(10) 0.00008(10) AsU331 -0.00015(10) 0.00003(10) AsU121 -0.00001(8) 0.00007(8) AsU131 -0.00006(8) -0.00027(9) AsU231 0.00003(8) 0.00002(8) AsU112 -0.00084(10) 0.00018(10) AsU222 0.00000(10) -0.00016(10) AsU332 -0.00051(9) 0.00003(10) AsU122 -0.00024(8) 0.00013(8) AsU132 0.00033(8) 0.00016(8) AsU232 0.00026(8) 0.00003(8) CoU111 0.00071(14) -0.00045(14) CoU221 -0.00006(13) 0.00008(13) CoU331 0.00046(14) 0.00029(14) CoU121 0.00042(11) -0.00007(11) CoU131 -0.00067(12) 0.00020(12) CoU231 0.00026(11) -0.00083(11) CoU112 -0.00001(14) -0.00073(14) CoU222 -0.00011(14) -0.00013(14) CoU332 -0.00003(14) -0.00118(14) CoU122 -0.00043(11) -0.00061(11) CoU132 -0.00001(11) 0.00086(11) CoU232 0.00023(12) 0.00035(11) O1U111 -0.0011(8) 0.0012(8) O1U221 -0.0010(7) 0.0000(7) O1U331 -0.0001(7) 0.0010(7) O1U121 -0.0008(6) -0.0009(6) O1U131 0.0001(6) -0.0008(6) O1U231 -0.0001(6) -0.0011(6) O1U112 0.0018(8) -0.0037(8) O1U222 0.0002(8) 0.0007(8) O1U332 -0.0001(7) -0.0001(7) O1U122 0.0012(6) 0.0001(6) O1U132 -0.0007(6) 0.0007(6) O1U232 -0.0003(6) 0.0008(6) O2U111 -0.0061(14) 0 O2U221 0.0132(18) 0 O2U331 -0.0194(19) 0 O2U121 0.0016(12) 0 O2U131 -0.0117(14) 0 O2U231 0.0022(15) 0 O2U112 0.0057(14) 0 O2U222 0.0207(17) 0 O2U332 0.0252(19) 0 O2U122 -0.0022(12) 0 O2U132 0.0124(14) 0 O2U232 -0.0015(14) 0 O3U111 0.0001(8) 0.0048(9) O3U221 -0.0002(7) 0.0013(8) O3U331 0.0001(8) 0.0029(8) O3U121 0.0002(6) 0.0007(7) O3U131 -0.0004(7) -0.0018(7) O3U231 -0.0002(6) 0.0007(7) O3U112 -0.0035(9) -0.0028(8) O3U222 -0.0011(8) -0.0012(8) O3U332 -0.0032(8) -0.0026(8) O3U122 -0.0001(7) -0.0012(6) O3U132 0.0017(7) 0.0023(6) O3U232 -0.0002(7) -0.0010(6) O3bU111 0.0007(8) 0.0003(8) O3bU221 -0.0007(7) -0.0017(7) O3bU331 -0.0001(8) 0.0006(8) O3bU121 -0.0001(6) 0.0000(6) O3bU131 -0.0001(6) -0.0002(6) O3bU231 0.0008(6) 0.0006(6) O3bU112 0.0009(8) -0.0006(8) O3bU222 0.0003(8) 0.0024(8) O3bU332 0.0007(8) 0.0013(8) O3bU122 0.0002(6) -0.0008(6) O3bU132 0.0000(6) 0.0014(6) O3bU232 0.0008(6) -0.0021(6) 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 As O1 . . ? 1.693(4) 1.614(3) 1.663(4) As O2 . . ? 1.674(3) 1.662(3) 1.669(3) As O3 . . ? 1.682(3) 1.663(3) 1.675(3) # As O4 . . ? 1.750(3) 1.6868(5) 1.723(3) Co O1 . . ? 2.105(4) 1.983(3) 2.045(3) Co O2 . 3_455 ? 2.196(4) 2.084(4) 2.149(4) Co O2 . 2_156 ? 2.160(3) 2.052(3) 2.090(3) Co O3 . 3_454 ? 2.142(3) 2.031(3) 2.089(3) data_alpha-Ni2As2O7-superspace _chemical_name_systematic 'Dinickel(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 Ni2 O7' _chemical_formula_structural 'Ni2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 379.2 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_ssg_name 'C1(\a\b\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,x2+1/2,x3,x4 _cell_length_a 6.499 _cell_length_b 8.4276 _cell_length_c 4.7223 _cell_angle_alpha 89.19(7) _cell_angle_beta 103.28(5) _cell_angle_gamma 89.46(3) _cell_volume 251.7(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2877 _cell_measurement_theta_min 2.820 _cell_measurement_theta_max 30.5024 _cell_measurement_temperature 295 _cell_special_details ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.33333 0.33333 0.33333 _exptl_crystal_type_of_structure mod _exptl_crystal_description plate _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.082 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 5.0024 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 356 _exptl_absorpt_coefficient_mu 20.508 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'HABITUS (Herrendorf, 1997)' _exptl_absorpt_correction_T_min 0.1087 _exptl_absorpt_correction_T_max 0.5542 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13779 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_av_unetI/netI 0.0268 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 32.54 _diffrn_reflns_theta_full 32.54 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ; The modulation wave vectors have been corrected as they lack the y-components ; _reflns_number_total 5394 _reflns_number_gt 5331 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0317 _refine_ls_goodness_of_fit_ref 1.76 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5394 _refine_ls_number_parameters 296 _refine_ls_number_restraints 0 _refine_ls_number_constraints 3 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0119 _refine_ls_shift/su_mean 0.0015 _refine_diff_density_max 1.40 _refine_diff_density_min -0.71 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 970E1(11) _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 Ni 0.339 1.112 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 '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 'SMART (Bruker, 2004)' _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _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' 1792 1780 0.029 0.035 Sat1 '1st-order satellites' 3602 3551 0.025 0.030 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 As Asa 0.226744 1.000183 0.405842 0.00335(6) Uani d . 1 . . As Asb 0.77326(5) -1.00018(4) 0.59416(6) 0.00337(6) Uani d . 1 . . Ni Nia 0.52533(5) 1.19773(4) 0.97000(7) 0.00477(8) Uani d . 1 . . Ni Nib 0.50925(5) 0.82174(4) 0.99693(7) 0.00477(8) Uani d . 1 . . O O1a 0.4114(3) 1.0057(2) 0.7167(4) 0.0053(4) Uani d . 1 . . O O1b 0.6218(3) 1.0098(2) 1.2580(4) 0.0063(4) Uani d . 1 . . O O2 0.0157(3) 0.9713(2) 0.5299(4) 0.0138(4) Uani d . 1 . . O O3a 0.2033(3) 1.16825(19) 1.2381(4) 0.0094(4) Uani d . 1 . . O O3b 0.7666(3) 0.8357(2) 0.7970(4) 0.0072(4) Uani d . 1 . . O O3c 0.2445(3) 0.8443(2) 1.2013(4) 0.0073(4) Uani d . 1 . . O O3d 0.7825(3) 1.1677(2) 0.7769(4) 0.0073(4) Uani d . 1 . . 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 Asa 0.00282(9) 0.00406(10) 0.00305(10) -0.00031(7) 0.00043(7) 0.00033(7) As Asb 0.00319(9) 0.00385(9) 0.00293(9) -0.00053(6) 0.00040(7) 0.00028(7) As Nia 0.00410(13) 0.00468(13) 0.00546(13) -0.00047(10) 0.00092(11) 0.00005(10) Ni Nib 0.00407(12) 0.00488(13) 0.00508(13) -0.00031(9) 0.00050(10) 0.00047(10) Ni O1a 0.0066(7) 0.0059(7) 0.0027(7) -0.0008(5) -0.0007(6) -0.0005(5) O O1b 0.0069(6) 0.0058(7) 0.0046(7) 0.0007(5) -0.0018(5) 0.0012(5) O O2 0.0046(6) 0.0249(9) 0.0134(7) 0.0008(5) 0.0054(5) 0.0014(6) O O3a 0.0108(7) 0.0065(7) 0.0109(7) 0.0028(5) 0.0031(6) 0.0043(5) O O3b 0.0061(7) 0.0057(7) 0.0100(7) 0.0014(6) 0.0027(6) 0.0048(6) O O3c 0.0078(7) 0.0067(7) 0.0079(7) -0.0029(6) 0.0023(6) -0.0041(6) O O3d 0.0065(7) 0.0070(7) 0.0089(7) -0.0021(5) 0.0026(5) -0.0037(6) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.33333 0.33333 0.33333 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 Asax1 Asa x 1 Asay1 Asa y 1 Asaz1 Asa z 1 Asbx1 Asb x 1 Asby1 Asb y 1 Asbz1 Asb z 1 Niax1 Nia x 1 Niay1 Nia y 1 Niaz1 Nia z 1 Nibx1 Nib x 1 Niby1 Nib y 1 Nibz1 Nib z 1 O1ax1 O1a x 1 O1ay1 O1a y 1 O1az1 O1a z 1 O1bx1 O1b x 1 O1by1 O1b y 1 O1bz1 O1b z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3ax1 O3a x 1 O3ay1 O3a y 1 O3az1 O3a z 1 O3bx1 O3b x 1 O3by1 O3b y 1 O3bz1 O3b z 1 O3cx1 O3c x 1 O3cy1 O3c y 1 O3cz1 O3c z 1 O3dx1 O3d x 1 O3dy1 O3d y 1 O3dz1 O3d z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Asax1 -0.02074(4) 0.02011(4) Asay1 -0.00616(3) 0.00943(3) Asaz1 0.01373(6) -0.02512(6) Asbx1 -0.00961(4) 0.00597(4) Asby1 -0.00154(3) 0.02799(4) Asbz1 -0.01136(6) -0.03540(6) Niax1 0.02647(6) -0.01176(6) Niay1 0.01134(4) -0.00626(4) Niaz1 -0.03111(8) 0.01370(7) Nibx1 0.01020(6) 0.03063(6) Niby1 0.00020(4) -0.00274(4) Nibz1 0.00328(8) -0.01892(7) O1ax1 0.0026(3) -0.0318(3) O1ay1 -0.0040(2) -0.0031(2) O1az1 0.0019(4) 0.0160(4) O1bx1 -0.0404(3) 0.0116(3) O1by1 0.0196(2) 0.0035(2) O1bz1 -0.0076(4) -0.0099(4) O2x1 -0.0289(3) -0.0199(3) O2y1 -0.0370(3) 0.0657(3) O2z1 -0.0481(5) -0.1185(5) O3ax1 -0.0559(3) 0.0868(3) O3ay1 -0.0015(2) 0.0085(2) O3az1 0.0502(4) -0.0516(4) O3bx1 0.0086(3) 0.0268(3) O3by1 0.0013(2) 0.0244(2) O3bz1 0.0137(4) -0.0455(4) O3cx1 0.0132(3) 0.0271(3) O3cy1 0.0029(2) -0.0066(2) O3cz1 -0.0042(4) 0.0117(4) O3dx1 0.0368(3) -0.0091(3) O3dy1 -0.0172(2) 0.0146(2) O3dz1 0.0151(4) -0.0151(4) 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 AsaU111 Asa U11 1 AsaU221 Asa U22 1 AsaU331 Asa U33 1 AsaU121 Asa U12 1 AsaU131 Asa U13 1 AsaU231 Asa U23 1 AsbU111 Asb U11 1 AsbU221 Asb U22 1 AsbU331 Asb U33 1 AsbU121 Asb U12 1 AsbU131 Asb U13 1 AsbU231 Asb U23 1 NiaU111 Nia U11 1 NiaU221 Nia U22 1 NiaU331 Nia U33 1 NiaU121 Nia U12 1 NiaU131 Nia U13 1 NiaU231 Nia U23 1 NibU111 Nib U11 1 NibU221 Nib U22 1 NibU331 Nib U33 1 NibU121 Nib U12 1 NibU131 Nib U13 1 NibU231 Nib U23 1 O1aU111 O1a U11 1 O1aU221 O1a U22 1 O1aU331 O1a U33 1 O1aU121 O1a U12 1 O1aU131 O1a U13 1 O1aU231 O1a U23 1 O1bU111 O1b U11 1 O1bU221 O1b U22 1 O1bU331 O1b U33 1 O1bU121 O1b U12 1 O1bU131 O1b U13 1 O1bU231 O1b U23 1 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O3aU111 O3a U11 1 O3aU221 O3a U22 1 O3aU331 O3a U33 1 O3aU121 O3a U12 1 O3aU131 O3a U13 1 O3aU231 O3a U23 1 O3bU111 O3b U11 1 O3bU221 O3b U22 1 O3bU331 O3b U33 1 O3bU121 O3b U12 1 O3bU131 O3b U13 1 O3bU231 O3b U23 1 O3cU111 O3c U11 1 O3cU221 O3c U22 1 O3cU331 O3c U33 1 O3cU121 O3c U12 1 O3cU131 O3c U13 1 O3cU231 O3c U23 1 O3dU111 O3d U11 1 O3dU221 O3d U22 1 O3dU331 O3d U33 1 O3dU121 O3d U12 1 O3dU131 O3d U13 1 O3dU231 O3d U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin AsaU111 0.00024(12) -0.00001(12) AsaU221 0.00003(11) 0.00029(12) AsaU331 -0.00009(10) -0.00007(12) AsaU121 0.00022(9) -0.00009(9) AsaU131 0.00000(9) 0.00018(9) AsaU231 -0.00017(8) 0.00017(9) AsbU111 0.00064(12) -0.00041(11) AsbU221 0.00003(12) 0.00027(13) AsbU331 -0.00010(10) -0.00016(12) AsbU121 -0.00005(9) -0.00004(10) AsbU131 -0.00039(9) 0.00002(9) AsbU231 0.00003(8) -0.00018(9) NiaU111 0.00000(16) 0.00035(15) NiaU221 -0.00008(15) -0.00025(14) NiaU331 0.00000(15) -0.00035(13) NiaU121 0.00029(12) 0.00009(11) NiaU131 0.00025(12) -0.00027(11) NiaU231 0.00010(12) 0.00040(10) NibU111 0.00016(14) 0.00091(17) NibU221 -0.00009(15) -0.00020(15) NibU331 0.00024(14) 0.00033(15) NibU121 0.00026(11) 0.00007(13) NibU131 -0.00001(12) -0.00094(12) NibU231 0.00009(11) 0.00015(12) O1aU111 -0.0021(8) 0.0006(9) O1aU221 0.0007(8) 0.0008(8) O1aU331 0.0006(7) 0.0000(8) O1aU121 0.0005(6) 0.0002(7) O1aU131 0.0000(6) -0.0004(7) O1aU231 0.0006(6) 0.0002(6) O1bU111 -0.0006(9) 0.0023(8) O1bU221 0.0012(10) -0.0009(8) O1bU331 0.0019(8) 0.0000(7) O1bU121 -0.0014(7) -0.0008(6) O1bU131 -0.0002(7) -0.0012(6) O1bU231 -0.0005(7) -0.0008(6) O2U111 -0.0006(10) 0.0002(9) O2U221 -0.0046(14) 0.0178(13) O2U331 -0.0029(11) 0.0037(10) O2U121 0.0009(9) 0.0004(8) O2U131 -0.0017(8) 0.0008(8) O2U231 0.0021(10) 0.0000(9) O3aU111 0.0033(9) -0.0059(9) O3aU221 0.0025(9) -0.0021(9) O3aU331 0.0016(9) -0.0031(9) O3aU121 0.0025(7) -0.0016(7) O3aU131 -0.0014(7) 0.0008(7) O3aU231 0.0016(7) -0.0014(7) O3bU111 -0.0008(8) 0.0006(8) O3bU221 0.0014(8) 0.0003(9) O3bU331 -0.0003(8) 0.0004(9) O3bU121 0.0016(6) 0.0007(7) O3bU131 0.0003(6) -0.0015(7) O3bU231 0.0001(6) 0.0011(7) O3cU111 -0.0015(9) 0.0017(9) O3cU221 0.0002(8) -0.0023(9) O3cU331 0.0000(8) 0.0003(8) O3cU121 -0.0003(6) 0.0003(7) O3cU131 0.0000(7) -0.0005(7) O3cU231 0.0005(6) 0.0012(7) O3dU111 0.0000(9) 0.0016(8) O3dU221 -0.0020(9) -0.0006(9) O3dU331 0.0014(8) -0.0014(8) O3dU121 -0.0013(7) -0.0003(6) O3dU131 0.0008(7) -0.0009(7) O3dU231 -0.0005(7) 0.0000(6) 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 Asa O3a . . ? 1.709(3) 1.671(3) 1.685(3) Asa O3b . . ? 1.680(3) 1.677(3) 1.679(3) Asa O1a . . ? 1.692(2) 1.671(2) 1.682(2) Asa O2 . . ? 1.779(3) 1.712(3) 1.739(3) Asb O3c . . ? 1.675(3) 1.665(3) 1.671(3) Asb O3d . . ? 1.680(3) 1.618(3) 1.652(3) Asb O1b . . ? 1.695(2) 1.674(2) 1.686(2) Asb O2 . . ? 1.757(3) 1.690(3) 1.714(3) Nia O3a . . ? 2.131(3) 2.053(3) 2.087(3) Nia O3c . 1_554 ? 2.052(3) 2.021(3) 2.033(3) Nia O3b . 2_455 ? 2.162(3) 2.051(3) 2.112(3) Nia O1a . 2_454 ? 2.144(2) 2.049(2) 2.099(2) Nia O1b . 2_555 ? 2.084(3) 2.048(3) 2.067(3) Nib O3a . . ? 2.158(3) 2.056(3) 2.112(3) Nib O3c . 1_654 ? 2.228(3) 2.064(3) 2.167(3) Nib O3b . 2_555 ? 2.116(3) 2.041(2) 2.082(3) Nib O1a . 1_554 ? 2.087(3) 2.049(2) 2.062(2) Nib O3d . 2_554 ? 2.026(3) 1.967(3) 2.001(3) Nib O1b . 1_655 ? 2.115(3) 2.011(2) 2.048(3) data_alpha-Zn2As2O7-superspace _chemical_name_systematic 'Zinc(II) diarsenate(V)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'As2 O7 Zn2' _chemical_formula_structural 'Zn2 As2 O7' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 392.6 _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 6.86010(10) _cell_length_b 8.43660(10) _cell_length_c 4.80900(10) _cell_angle_alpha 90 _cell_angle_beta 106.5640(7) _cell_angle_gamma 90 _cell_volume 266.756(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10939 _cell_measurement_theta_min 3.5013 _cell_measurement_theta_max 44.911 _cell_measurement_temperature 240 _cell_special_details ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.33333 0.00000 0.50000 _exptl_crystal_type_of_structure mod _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.024 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.8863 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 364 _exptl_absorpt_coefficient_mu 21.284 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_absorpt_correction_T_min 0.3614 _exptl_absorpt_correction_T_max 0.7489 _exptl_special_details ? _diffrn_ambient_temperature 240 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 39828 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_unetI/netI 0.0315 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 45.04 _diffrn_reflns_theta_full 45.04 _diffrn_measured_fraction_theta_max 0.86 _diffrn_measured_fraction_theta_full 0.86 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 6626 _reflns_number_gt 4899 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0234 _refine_ls_wR_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0323 _refine_ls_goodness_of_fit_ref 1.24 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 6626 _refine_ls_number_parameters 149 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0331 _refine_ls_shift/su_mean 0.0038 _refine_diff_density_max 1.04 _refine_diff_density_min -0.94 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 192E1(5) _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 Zn 0.284 1.430 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 '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 'APEX2 (Bruker, 2004)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'APEX2' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _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' 1155 1080 0.018 0.026 Sat1 '1st-order satellites' 2107 1755 0.023 0.027 Sat2 '2nd-order satellites' 2311 1718 0.030 0.033 Sat3 '3rd-order satellites' 1053 346 0.063 0.123 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 Zn Zn 0.5 0.187161(13) 0 0.00700(3) Uani d . 1 . . As As 0.785841(14) 0 0.58964(2) 0.00487(2) Uani d . 1 . . O O1 0.60574(12) 0 0.27260(16) 0.00742(16) Uani d . 1 . . O O2 1 0 0.5 0.0148(3) Uani d . 1 . . O O3 0.78483(9) -0.16134(7) 0.78056(12) 0.00979(12) Uani d . 1 . . 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 Zn 0.00729(5) 0.00552(4) 0.00727(5) 0 0.00060(3) 0 Zn As 0.00486(4) 0.00511(4) 0.00420(4) 0 0.00059(3) 0 As O1 0.0086(3) 0.0064(2) 0.0052(2) 0 -0.0013(2) 0 O O2 0.0077(4) 0.0195(5) 0.0199(5) 0 0.0081(3) 0 O O3 0.0109(2) 0.00777(18) 0.0103(2) 0.00233(14) 0.00237(16) 0.00395(15) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 -0.33333 0.50000 2 -0.66667 1.00000 3 -1.00000 1.50000 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 Znx1 Zn x 1 Zny1 Zn y 1 Znz1 Zn z 1 Znx2 Zn x 2 Zny2 Zn y 2 Znz2 Zn z 2 Znx3 Zn x 3 Zny3 Zn y 3 Znz3 Zn z 3 Asx1 As x 1 Asy1 As y 1 Asz1 As z 1 Asx2 As x 2 Asy2 As y 2 Asz2 As z 2 Asx3 As x 3 Asy3 As y 3 Asz3 As z 3 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 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 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Znx1 -0.04414(2) 0 Zny1 0 0.000589(18) Znz1 0.03754(3) 0 Znx2 0 -0.02180(2) Zny2 -0.000205(18) 0 Znz2 0 0.02433(3) Znx3 0.003549(14) 0 Zny3 0 2E1(2) Znz3 0 0 Asx1 0 0 Asy1 -0.016797(15) 0.005377(14) Asz1 0 0 Asx2 -0.009495(17) -0.004491(16) Asy2 0 0 Asz2 0.01095(2) -0.01064(2) Asx3 0 0 Asy3 0 -0.001227(19) Asz3 0 0 O1x1 0 0 O1y1 -0.01135(11) -0.00196(10) O1z1 0 0 O1x2 0.00178(12) -0.01285(12) O1y2 0 0 O1z2 -0.01351(17) 0.00465(17) O1x3 0 0 O1y3 0 -0.00120(8) O1z3 0 0 O2x1 0 0 O2y1 0 0.09235(19) O2z1 0 0 O2x2 0 -0.0186(2) O2y2 0 0 O2z2 0 -0.0854(3) O2x3 0 0 O2y3 0 0.00797(12) O2z3 0 0 O3x1 -0.04568(11) 0.01531(10) O3y1 -0.00781(8) -0.00365(7) O3z1 0.00703(15) 0.00155(14) O3x2 -0.00788(9) -0.02452(9) O3y2 0.00044(7) -0.00231(7) O3z2 0.00849(14) 0.00018(13) O3x3 0 -0.00404(10) O3y3 0 -0.00102(8) O3z3 0 -0.00035(16) 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 ZnU111 Zn U11 1 ZnU221 Zn U22 1 ZnU331 Zn U33 1 ZnU121 Zn U12 1 ZnU131 Zn U13 1 ZnU231 Zn U23 1 ZnU112 Zn U11 2 ZnU222 Zn U22 2 ZnU332 Zn U33 2 ZnU122 Zn U12 2 ZnU132 Zn U13 2 ZnU232 Zn U23 2 ZnU113 Zn U11 3 ZnU223 Zn U22 3 ZnU333 Zn U33 3 ZnU123 Zn U12 3 ZnU133 Zn U13 3 ZnU233 Zn U23 3 AsU111 As U11 1 AsU221 As U22 1 AsU331 As U33 1 AsU121 As U12 1 AsU131 As U13 1 AsU231 As U23 1 AsU112 As U11 2 AsU222 As U22 2 AsU332 As U33 2 AsU122 As U12 2 AsU132 As U13 2 AsU232 As U23 2 AsU113 As U11 3 AsU223 As U22 3 AsU333 As U33 3 AsU123 As U12 3 AsU133 As U13 3 AsU233 As U23 3 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 O2U113 O2 U11 3 O2U223 O2 U22 3 O2U333 O2 U33 3 O2U123 O2 U12 3 O2U133 O2 U13 3 O2U233 O2 U23 3 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 O3U113 O3 U11 3 O3U223 O3 U22 3 O3U333 O3 U33 3 O3U123 O3 U12 3 O3U133 O3 U13 3 O3U233 O3 U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin ZnU111 0 0.00083(5) ZnU221 0 0.00001(5) ZnU331 0 -0.00003(5) ZnU121 0.00033(4) 0 ZnU131 0 -0.00079(4) ZnU231 -0.00014(4) 0 ZnU112 0.00008(5) 0 ZnU222 -0.00006(5) 0 ZnU332 -0.00004(6) 0 ZnU122 0 -0.00017(4) ZnU132 0.00006(4) 0 ZnU232 0 0.00002(4) ZnU113 0 0 ZnU223 0 0 ZnU333 0 0 ZnU123 0 0 ZnU133 0 0 ZnU233 0 0 AsU111 0 0 AsU221 0 0 AsU331 0 0 AsU121 0.00002(3) 0.00077(3) AsU131 0 0 AsU231 0.00016(3) -0.00075(3) AsU112 -0.00009(4) 0.00035(4) AsU222 -0.00029(4) -0.00005(5) AsU332 -0.00043(4) -0.00019(4) AsU122 0 0 AsU132 0.00043(3) -0.00005(3) AsU232 0 0 AsU113 0 0 AsU223 0 0 AsU333 0 0 AsU123 0 -0.00020(4) AsU133 0 0 AsU233 0 0.00013(5) O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 0.0013(3) 0.0004(2) O1U131 0 0 O1U231 -0.0002(2) -0.0003(2) O1U112 0.0014(3) -0.0021(3) O1U222 -0.0002(3) 0.0004(3) O1U332 -0.0007(3) 0.0004(3) O1U122 0 0 O1U132 0.0006(2) -0.0001(2) O1U232 0 0 O1U113 0 0 O1U223 0 0 O1U333 0 0 O1U123 0 0.0001(2) O1U133 0 0 O1U233 0 0.0003(2) O2U111 0 0 O2U221 0 0 O2U331 0 0 O2U121 0.0028(5) 0 O2U131 0 0 O2U231 0.0023(6) 0 O2U112 0.0002(5) 0 O2U222 0.0050(6) 0 O2U332 -0.0017(7) 0 O2U122 0 0 O2U132 -0.0007(5) 0 O2U232 0 0 O2U113 0 0 O2U223 0 0 O2U333 0 0 O2U123 0 0 O2U133 0 0 O2U233 0 0 O3U111 -0.0029(3) 0.0028(3) O3U221 -0.0002(2) 0.0004(2) O3U331 -0.0019(3) 0.0019(3) O3U121 -0.0009(2) 0.00045(19) O3U131 0.0017(2) -0.0017(2) O3U231 -0.0004(2) 0.00012(19) O3U112 -0.0001(3) -0.0021(3) O3U222 0.0004(2) -0.0010(2) O3U332 0.0001(3) -0.0013(2) O3U122 0.0002(2) -0.00066(18) O3U132 0.0006(2) 0.0010(2) O3U232 0.0003(2) -0.00015(19) O3U113 0 -0.0009(3) O3U223 0 -0.0001(3) O3U333 0 0.0000(3) O3U123 0 -0.0002(2) O3U133 0 0.0000(2) O3U233 0 0.0005(2)