data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'T. Rojo' 'Andres T. Aguayo' 'Maria Isabel Arriortua' 'Begona Bazan' 'A. Mesa' 'Jose L. Pizarro' _publ_contact_author_name 'Prof T Rojo' _publ_contact_author_address ; Departmento de Quimica Inorganica Universidad del Pais Vasco Facultad de Ciencias Apdo 644 Bilbao E-48080 SPAIN ; _publ_contact_author_email QIPROAPT@LG.EHU.ES _publ_requested_journal 'Chemical Communications' _publ_section_title ; Fe (As04) : A new iron (III) arsenate with external large cavities ; data_feguoks _database_code_CSD 197540 _audit_creation_date 2002-06-06T16:36:41-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'H4 As F Fe N O4' _chemical_formula_weight 231.81 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 13.270(2) _cell_length_b 6.6290(10) _cell_length_c 10.8660(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 955.8(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 3.222 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 9.971 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_number 5301 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_av_unetI/netI 0.0192 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_theta_full 29.96 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _reflns_number_total 2750 _reflns_number_gt 2539 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.3110P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 2750 _refine_ls_number_parameters 145 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0297 _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.065 _refine_ls_wR_factor_gt 0.0637 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.51(2) _refine_diff_density_max 0.687 _refine_diff_density_min -0.879 _refine_diff_density_rms 0.157 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.18453(2) 0.50500(6) 0.95968(5) 0.00551(7) Uani 1 1 d . . . As2 As -0.00031(3) 0.17760(4) 0.70628(7) 0.00500(7) Uani 1 1 d . . . Fe1 Fe 0.11283(3) -0.00080(9) 0.95841(9) 0.00600(9) Uani 1 1 d . . . Fe2 Fe 0.24584(4) 0.25539(9) 0.70607(10) 0.00561(9) Uani 1 1 d . . . F1 F 0.2234(3) 0.0442(6) 0.8360(3) 0.0120(6) Uani 1 1 d . . . F2 F 0.2229(3) -0.0334(6) 1.0840(3) 0.0121(6) Uani 1 1 d . . . O1 O 0.2365(4) 0.0486(8) 0.5788(3) 0.0124(8) Uani 1 1 d . . . O2 O 0.0998(2) 0.3283(4) 0.6880(4) 0.0099(7) Uani 1 1 d . . . O3 O 0.1125(2) 0.3023(5) 0.9948(3) 0.0117(7) Uani 1 1 d . . . O4 O -0.0129(3) 0.0171(8) 0.5893(4) 0.0122(8) Uani 1 1 d . . . O5 O 0.0120(3) 0.0347(9) 0.8336(4) 0.0135(8) Uani 1 1 d . . . O6 O -0.1058(2) 0.3155(4) 0.7241(4) 0.0094(6) Uani 1 1 d . . . O7 O 0.2603(3) 0.4567(7) 0.8389(3) 0.0121(8) Uani 1 1 d . . . O8 O 0.1107(2) -0.2962(5) 0.9297(3) 0.0116(7) Uani 1 1 d . . . N1 N 0.1032(3) -0.3166(7) 0.5200(5) 0.0248(9) Uani 1 1 d . . . N2 N -0.1102(4) 0.7214(7) 0.7709(5) 0.0339(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1 0.00550(12) 0.00517(12) 0.00585(12) -0.00114(10) 0.0004(2) -0.00044(15) As2 0.00320(12) 0.00596(13) 0.00582(12) 0.0002(3) -0.00108(9) 0.00017(12) Fe1 0.00462(16) 0.00744(18) 0.00594(17) 0.00135(14) -0.0004(3) -0.0003(2) Fe2 0.00409(17) 0.00723(18) 0.00550(16) -0.00034(16) 0.00047(17) -0.00006(13) F1 0.0116(17) 0.0118(13) 0.0126(12) 0.0014(13) 0.0041(12) 0.0004(13) F2 0.0099(17) 0.0135(13) 0.0131(12) 0.0065(13) -0.0048(12) -0.0011(13) O1 0.013(2) 0.0140(17) 0.0104(14) -0.0075(16) 0.0043(15) -0.0044(15) O2 0.0045(11) 0.0095(12) 0.0157(19) 0.0024(12) 0.0009(12) -0.0007(9) O3 0.0122(14) 0.0071(12) 0.0159(17) -0.0001(10) 0.0038(11) -0.0020(10) O4 0.0083(18) 0.0146(19) 0.0138(16) -0.0070(14) -0.0062(13) 0.0051(14) O5 0.013(2) 0.0156(18) 0.0116(15) 0.0088(14) -0.0056(14) -0.0018(15) O6 0.0040(11) 0.0100(12) 0.0144(18) -0.0014(12) -0.0004(11) 0.0022(9) O7 0.011(2) 0.0149(17) 0.0103(15) -0.0048(15) 0.0038(14) -0.0041(15) O8 0.0137(14) 0.0053(12) 0.0157(17) -0.0008(11) -0.0040(11) 0.0010(10) N1 0.0197(19) 0.021(2) 0.034(2) 0.0040(17) 0.0027(17) 0.0066(15) N2 0.047(3) 0.0151(18) 0.040(3) -0.0048(19) 0.011(2) -0.0090(19) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 O8 1.674(3) 1_565 ? As1 O7 1.684(4) . ? As1 O1 1.690(4) 3 ? As1 O3 1.692(3) . ? As2 O4 1.666(4) . ? As2 O2 1.674(3) . ? As2 O6 1.683(3) . ? As2 O5 1.685(4) . ? Fe1 O5 1.920(4) . ? Fe1 O4 1.948(4) 2 ? Fe1 O8 1.983(3) . ? Fe1 F1 2.003(4) . ? Fe1 F2 2.010(4) . ? Fe1 O3 2.048(3) . ? Fe2 O1 1.951(4) . ? Fe2 F2 1.973(4) 3_554 ? Fe2 O7 1.975(4) . ? Fe2 O2 2.006(3) . ? Fe2 F1 2.011(4) . ? Fe2 O6 2.033(3) 4 ? F2 Fe2 1.973(4) 3_545 ? O1 As1 1.690(4) 3_544 ? O4 Fe1 1.948(4) 2_554 ? O6 Fe2 2.033(3) 4_455 ? O8 As1 1.674(3) 1_545 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 As1 O7 110.4(2) 1_565 . ? O8 As1 O1 112.1(2) 1_565 3 ? O7 As1 O1 105.02(12) . 3 ? O8 As1 O3 109.75(12) 1_565 . ? O7 As1 O3 111.2(2) . . ? O1 As1 O3 108.3(2) 3 . ? O4 As2 O2 111.8(2) . . ? O4 As2 O6 110.5(2) . . ? O2 As2 O6 110.47(11) . . ? O4 As2 O5 106.09(14) . . ? O2 As2 O5 110.8(2) . . ? O6 As2 O5 107.0(2) . . ? O5 Fe1 O4 92.78(11) . 2 ? O5 Fe1 O8 90.0(2) . . ? O4 Fe1 O8 92.86(19) 2 . ? O5 Fe1 F1 91.33(17) . . ? O4 Fe1 F1 172.78(19) 2 . ? O8 Fe1 F1 93.07(15) . . ? O5 Fe1 F2 177.53(17) . . ? O4 Fe1 F2 89.57(17) 2 . ? O8 Fe1 F2 90.63(15) . . ? F1 Fe1 F2 86.25(8) . . ? O5 Fe1 O3 90.8(2) . . ? O4 Fe1 O3 84.95(18) 2 . ? O8 Fe1 O3 177.70(18) . . ? F1 Fe1 O3 89.06(14) . . ? F2 Fe1 O3 88.62(16) . . ? O1 Fe2 F2 92.0(2) . 3_554 ? O1 Fe2 O7 177.2(3) . . ? F2 Fe2 O7 89.50(15) 3_554 . ? O1 Fe2 O2 92.22(19) . . ? F2 Fe2 O2 88.09(16) 3_554 . ? O7 Fe2 O2 90.15(18) . . ? O1 Fe2 F1 89.96(13) . . ? F2 Fe2 F1 176.0(2) 3_554 . ? O7 Fe2 F1 88.4(2) . . ? O2 Fe2 F1 95.35(16) . . ? O1 Fe2 O6 88.13(18) . 4 ? F2 Fe2 O6 91.44(16) 3_554 4 ? O7 Fe2 O6 89.52(18) . 4 ? O2 Fe2 O6 179.42(15) . 4 ? F1 Fe2 O6 85.10(16) . 4 ? Fe1 F1 Fe2 132.7(2) . . ? Fe2 F2 Fe1 133.3(2) 3_545 . ? As1 O1 Fe2 128.6(3) 3_544 . ? As2 O2 Fe2 127.67(17) . . ? As1 O3 Fe1 137.24(19) . . ? As2 O4 Fe1 131.4(3) . 2_554 ? As2 O5 Fe1 135.8(3) . . ? As2 O6 Fe2 131.95(18) . 4_455 ? As1 O7 Fe2 129.8(2) . . ? As1 O8 Fe1 137.58(19) 1_545 . ? data_nh4525 _database_code_CSD 197541 _audit_creation_date 2002-06-06T16:43:46-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'As Fe O4' _chemical_formula_weight 194.77 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_space_group_name_H-M 'I m a m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1' '-x+1, y+1, z+1' 'x+1, -y+1, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'x-1/2, -y-1/2, -z-1/2' '-x-1/2, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z' 'x, -y, -z' '-x, y, -z+1/2' _cell_length_a 13.468(2) _cell_length_b 6.5255(11) _cell_length_c 10.7678(18) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 946.3(3) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 4.101 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1092 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 15.014 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_number 3756 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_unetI/netI 0.0221 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.74 _diffrn_reflns_theta_max 25.87 _diffrn_reflns_theta_full 25.87 _diffrn_measured_fraction_theta_full 0.951 _diffrn_measured_fraction_theta_max 0.951 _reflns_number_total 484 _reflns_number_gt 432 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 484 _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0221 _refine_ls_R_factor_gt 0.0177 _refine_ls_wR_factor_ref 0.0415 _refine_ls_wR_factor_gt 0.0404 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.383 _refine_diff_density_min -0.849 _refine_diff_density_rms 0.138 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.17659(3) 0.5 1 0.00620(15) Uani 1 2 d S . . As2 As 0 0.18076(10) 0.75 0.00416(17) Uani 1 4 d S . . Fe1 Fe 0.11382(4) 0 1 0.00648(18) Uani 1 2 d S . . Fe2 Fe 0.25 0.25 0.75 0.0056(2) Uani 1 4 d S . . O1 O 0.23451(16) 0.0406(3) 0.61442(17) 0.0081(4) Uani 1 1 d . . . O2 O 0.10980(15) 0.2944(4) 0.4684(2) 0.0121(5) Uani 1 1 d . . . O3 O 0.1051(2) 0.3128(5) 0.75 0.0089(7) Uani 1 2 d S . . O4 O 0 0.0260(5) 0.6228(2) 0.0069(6) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1 0.0057(2) 0.0058(3) 0.0070(2) -0.00084(14) 0 0 As2 0.0034(3) 0.0063(4) 0.0028(3) 0 0 0 Fe1 0.0047(3) 0.0079(4) 0.0068(3) 0.0017(2) 0 0 Fe2 0.0063(4) 0.0072(5) 0.0034(4) 0 0 -0.0008(3) O1 0.0074(10) 0.0100(12) 0.0067(9) -0.0028(8) -0.0005(8) 0.0000(9) O2 0.0112(12) 0.0090(14) 0.0161(10) -0.0006(9) -0.0019(8) -0.0020(9) O3 0.0063(16) 0.0088(18) 0.0116(14) 0 0 -0.0038(13) O4 0.0078(14) 0.0089(18) 0.0041(12) -0.0033(11) 0 0 #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 O2 1.650(2) 10_557 ? As1 O2 1.650(2) 8_455 ? As1 O1 1.738(2) 3 ? As1 O1 1.738(2) 13_556 ? As1 Fe1 2.8228(8) 6_554 ? As2 O3 1.657(3) . ? As2 O3 1.657(3) 7_444 ? As2 O4 1.702(3) . ? As2 O4 1.702(3) 10_557 ? Fe1 O2 1.952(2) 8_445 ? Fe1 O2 1.952(2) 10_557 ? Fe1 O4 2.0315(18) 10_557 ? Fe1 O4 2.0315(18) 2 ? Fe1 O1 2.057(2) 8_445 ? Fe1 O1 2.057(2) 10_557 ? Fe1 As1 2.8228(8) 6_554 ? Fe2 O3 1.994(3) . ? Fe2 O3 1.994(3) 13_556 ? Fe2 O1 2.011(2) . ? Fe2 O1 2.011(2) 13_556 ? Fe2 O1 2.011(2) 6_554 ? Fe2 O1 2.011(2) 10_557 ? O1 As1 1.738(2) 13_556 ? O1 Fe1 2.057(2) 10_557 ? O2 As1 1.650(2) 10_557 ? O2 Fe1 1.952(2) 10_557 ? O4 Fe1 2.0315(18) 2_554 ? O4 Fe1 2.0315(18) 10_557 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 As1 O2 113.95(16) 10_557 8_455 ? O2 As1 O1 110.68(10) 10_557 3 ? O2 As1 O1 113.43(11) 8_455 3 ? O2 As1 O1 113.43(11) 10_557 13_556 ? O2 As1 O1 110.68(10) 8_455 13_556 ? O1 As1 O1 92.94(13) 3 13_556 ? O2 As1 Fe1 123.03(8) 10_557 6_554 ? O2 As1 Fe1 123.03(8) 8_455 6_554 ? O1 As1 Fe1 46.47(7) 3 6_554 ? O1 As1 Fe1 46.47(7) 13_556 6_554 ? O3 As2 O3 117.3(2) . 7_444 ? O3 As2 O4 107.97(7) . . ? O3 As2 O4 107.97(7) 7_444 . ? O3 As2 O4 107.97(7) . 10_557 ? O3 As2 O4 107.97(7) 7_444 10_557 ? O4 As2 O4 107.2(2) . 10_557 ? O2 Fe1 O2 176.82(13) 8_445 10_557 ? O2 Fe1 O4 87.02(10) 8_445 10_557 ? O2 Fe1 O4 90.58(11) 10_557 10_557 ? O2 Fe1 O4 90.58(11) 8_445 2 ? O2 Fe1 O4 87.02(10) 10_557 2 ? O4 Fe1 O4 82.03(11) 10_557 2 ? O2 Fe1 O1 89.97(9) 8_445 8_445 ? O2 Fe1 O1 92.54(9) 10_557 8_445 ? O4 Fe1 O1 175.56(9) 10_557 8_445 ? O4 Fe1 O1 101.28(8) 2 8_445 ? O2 Fe1 O1 92.54(9) 8_445 10_557 ? O2 Fe1 O1 89.97(9) 10_557 10_557 ? O4 Fe1 O1 101.28(8) 10_557 10_557 ? O4 Fe1 O1 175.56(9) 2 10_557 ? O1 Fe1 O1 75.57(11) 8_445 10_557 ? O2 Fe1 As1 91.59(6) 8_445 6_554 ? O2 Fe1 As1 91.59(6) 10_557 6_554 ? O4 Fe1 As1 138.99(6) 10_557 6_554 ? O4 Fe1 As1 138.99(6) 2 6_554 ? O1 Fe1 As1 37.78(6) 8_445 6_554 ? O1 Fe1 As1 37.78(5) 10_557 6_554 ? O3 Fe2 O3 180.0000(10) . 13_556 ? O3 Fe2 O1 92.19(9) . . ? O3 Fe2 O1 87.81(9) 13_556 . ? O3 Fe2 O1 87.81(9) . 13_556 ? O3 Fe2 O1 92.19(9) 13_556 13_556 ? O1 Fe2 O1 180 . 13_556 ? O3 Fe2 O1 87.81(9) . 6_554 ? O3 Fe2 O1 92.19(9) 13_556 6_554 ? O1 Fe2 O1 86.88(12) . 6_554 ? O1 Fe2 O1 93.12(12) 13_556 6_554 ? O3 Fe2 O1 92.19(9) . 10_557 ? O3 Fe2 O1 87.81(9) 13_556 10_557 ? O1 Fe2 O1 93.12(12) . 10_557 ? O1 Fe2 O1 86.88(12) 13_556 10_557 ? O1 Fe2 O1 180 6_554 10_557 ? As1 O1 Fe2 123.14(12) 13_556 . ? As1 O1 Fe1 95.75(8) 13_556 10_557 ? Fe2 O1 Fe1 127.19(11) . 10_557 ? As1 O2 Fe1 138.51(13) 10_557 10_557 ? As2 O3 Fe2 136.8(2) . . ? As2 O4 Fe1 125.00(9) . 2_554 ? As2 O4 Fe1 125.00(9) . 10_557 ? Fe1 O4 Fe1 97.97(11) 2_554 10_557 ?