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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_I _audit_creation_method 'Jana2000 Version : 08/11/2007' _journal_date_recd_electronic 2016-02-12 _journal_date_from_coeditor 2016-04-05 _journal_date_accepted 2016-04-05 _journal_date_printers_first 2016-04-28 _journal_date_proofs_out 2016-05-05 _journal_date_proofs_in 2016-05-16 _journal_coeditor_code BP5088 _journal_paper_doi https://doi.org/10.1107/S2052520616005643 _journal_techeditor_code B160564 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2016 _journal_volume 72 _journal_issue 03 _journal_page_first 395 _journal_page_last 403 _publ_contact_author_name 'Mironov, Andrei' _publ_contact_author_address ;Department of Chemistry Moscow State University Leninskie Gory 119992 Moscow Russia ; _publ_contact_author_email avmironov@icr.chem.msu.ru _publ_requested_journal 'Acta Crystallographica Section B' _publ_requested_category FA _publ_section_title 'New insight on bismuth cuprates with incommensurate modulated structures.' loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Mironov, Andrei' '? # footnote' ;Department of Chemistry Moscow State University Leninskie Gory 119992 Moscow Russia ; 'Petricek, Vaclav' '? # footnote' ;Institute of Physics AVCR Na Slovance 2 182 21 Praha Czech Republic ; 'Khasanova, Nellie' '? # footnote' ;Department of Chemistry Moscow State University Leninskie Gory 119992 Moscow Russia ; 'Antipov, Evgenie' '? # footnote' ;Department of Chemistry Moscow State University Leninskie Gory 119992 Moscow Russia ; _publ_section_references ; Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. ; _database_code_depnum_ccdc_archive 'CCDC 1472455' _chemical_name_common 'bismuth strontium copper oxide' _chemical_formula_structural 'Bi2.27 Sr1.73 Cu1 O6.18' _chemical_formula_sum 'Bi2.27 Cu1 O6.18 Sr1.73' _chemical_formula_weight 788.5 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name A2/a(\a0\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 1/2+x1,-x2,x3,x4 5 x1,1/2+x2,1/2+x3,x4 6 1/2-x1,1/2+x2,1/2-x3,-x4 7 -x1,1/2-x2,1/2-x3,-x4 8 1/2+x1,1/2-x2,1/2+x3,x4 _cell_length_a 5.3869(5) _cell_length_b 5.3874(4) _cell_length_c 24.579(3) _cell_angle_alpha 90 _cell_angle_beta 90.010(10) _cell_angle_gamma 90 _cell_volume 713.32(12) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.21050 0.00000 0.53800 _cell_formula_units_Z 4 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 7.3403 _exptl_crystal_F_000 1331 _exptl_absorpt_coefficient_mu 71.577 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.0045 _exptl_crystal_colour black _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CAD4 _diffrn_standards_interval_time 120 _reflns_number_total 7115 _reflns_number_gt 4194 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_gt 0.0518 _refine_ls_R_factor_all 0.0407 _refine_ls_wR_factor_ref 0.0518 _refine_ls_goodness_of_fit_ref 3.78 _refine_ls_goodness_of_fit_gt 3.78 _refine_ls_number_reflns 4194 _refine_ls_number_parameters 241 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.000025F^2^) _refine_ls_shift/su_max 0.0100 _refine_ls_shift/su_mean 0.0005 _refine_diff_density_max 7.01 _refine_diff_density_min -7.82 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 83.000 81.700 78.438 74.365 70.203 66.204 62.425 58.875 55.563 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 52.495 49.669 47.077 44.700 42.517 40.501 38.631 36.879 35.236 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 33.680 32.207 30.805 29.473 28.208 27.009 25.875 24.806 23.804 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 22.866 21.992 21.180 20.429 19.736 19.097 18.509 17.969 17.473 ; Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 38.000 36.802 34.458 32.171 29.988 27.863 25.875 24.090 22.522 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 21.141 19.902 18.764 17.696 16.678 15.702 14.765 13.872 13.024 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 12.230 11.489 10.806 10.180 9.612 9.100 8.640 8.229 7.863 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 7.538 7.249 6.992 6.764 6.561 6.376 6.208 6.055 5.916 ; Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 29.000 28.448 27.084 25.370 23.540 21.687 19.869 18.133 16.514 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 15.034 13.707 12.533 11.507 10.621 9.861 9.214 8.663 8.197 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 7.799 7.460 7.166 6.910 6.681 6.475 6.285 6.108 5.939 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 5.776 5.617 5.462 5.308 5.156 5.005 4.854 4.705 4.558 ; O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.635 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 ; _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi -0.00100(5) 0.27368(5) 0.065418(11) Uani 0.01539(8) 8 1 d ? ? ? Sr1 Sr 0.49973(10) 0.24779(9) 0.17907(3) Uani 0.01935(19) 8 0.865(3) d ? ? ? Bi2 Bi 0.499728 0.247792 0.179067 Uani 0.01935(19) 8 0.135(3) d ? ? ? Cu Cu 0 0.25 0.25 Uani 0.0078(2) 4 1 d ? ? ? O1 O 0.2505(8) 0.5014(8) 0.2488(2) Uani 0.0138(11) 8 1 d ? ? ? O2 O 0.0005(15) 0.2231(11) 0.1465(2) Uani 0.0176(14) 8 1 d ? ? ? O3 O 0.510(2) 0.3424(11) 0.0694(3) Uani 0.0261(18) 8 1 d ? ? ? O4 O 0.236(4) 0.519(7) 0.0873(13) Uani 0.060(13) 8 0.123(12) d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 Bi 0.02252(17) 0.01233(11) 0.01130(11) -0.00011(12) -0.00143(9) -0.0005(1) Sr1 Sr 0.0115(3) 0.0089(3) 0.0377(4) -0.0003(2) -0.0010(2) -0.0029(2) Bi2 Bi 0.0115(3) 0.0089(3) 0.0377(4) -0.0003(2) -0.0010(2) -0.0029(2) Cu Cu 0.0046(3) 0.0033(4) 0.0157(5) 0.0001(3) -0.0006(3) 0.0005(4) O1 O 0.0076(16) 0.0051(17) 0.029(3) -0.0042(13) 0.0001(17) -0.0004(18) O2 O 0.022(2) 0.021(3) 0.010(2) -0.001(2) -0.003(2) 0.003(2) O3 O 0.040(4) 0.011(2) 0.027(3) 0.004(2) -0.005(3) 0.000(2) O4 O 0.020(13) 0.11(3) 0.05(2) 0.005(13) -0.011(12) -0.03(2) 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 0.21050 0.00000 0.53800 2 0.42100 0.00000 1.07600 3 0.63150 0.00000 1.61400 4 0.84200 0.00000 2.15200 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w O4 0.086(6) 0.123(12) 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 Bi1x1 Bi1 x 1 Bi1y1 Bi1 y 1 Bi1z1 Bi1 z 1 Bi1x2 Bi1 x 2 Bi1y2 Bi1 y 2 Bi1z2 Bi1 z 2 Bi1x3 Bi1 x 3 Bi1y3 Bi1 y 3 Bi1z3 Bi1 z 3 Bi1x4 Bi1 x 4 Bi1y4 Bi1 y 4 Bi1z4 Bi1 z 4 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Sr1x3 Sr1 x 3 Sr1y3 Sr1 y 3 Sr1z3 Sr1 z 3 Sr1x4 Sr1 x 4 Sr1y4 Sr1 y 4 Sr1z4 Sr1 z 4 Bi2x1 Bi2 x 1 Bi2y1 Bi2 y 1 Bi2z1 Bi2 z 1 Bi2x2 Bi2 x 2 Bi2y2 Bi2 y 2 Bi2z2 Bi2 z 2 Bi2x3 Bi2 x 3 Bi2y3 Bi2 y 3 Bi2z3 Bi2 z 3 Bi2x4 Bi2 x 4 Bi2y4 Bi2 y 4 Bi2z4 Bi2 z 4 Cux1 Cu x 1 Cuy1 Cu y 1 Cuz1 Cu z 1 Cux2 Cu x 2 Cuy2 Cu y 2 Cuz2 Cu z 2 Cux3 Cu x 3 Cuy3 Cu y 3 Cuz3 Cu 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 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 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bi1x1 -0.05249(9) 0.06594(9) Bi1y1 0.00424(8) 0.00514(8) Bi1z1 -0.005838(18) -0.010776(16) Bi1x2 -0.01425(13) 0.00833(12) Bi1y2 0.00212(16) 0.00427(15) Bi1z2 -0.00036(3) -0.00027(2) Bi1x3 0.00106(12) -0.00027(12) Bi1y3 -0.0013(2) 0.00155(19) Bi1z3 0.00013(3) -0.00023(3) Bi1x4 0.00411(19) 0.00275(19) Bi1y4 0.0020(4) -0.0059(3) Bi1z4 0.00034(4) -0.00021(4) Sr1x1 -0.03680(16) 0.02361(15) Sr1y1 0.00085(15) 0.00051(14) Sr1z1 -0.00254(4) -0.01399(4) Sr1x2 -0.01299(18) -0.00377(18) Sr1y2 -0.0006(3) 0.0008(3) Sr1z2 0.00008(6) -0.00115(6) Sr1x3 -0.00085(17) -0.00656(16) Sr1y3 0.0001(5) -0.0001(5) Sr1z3 -0.00054(7) 0.00017(6) Sr1x4 0.0014(6) -0.0024(6) Sr1y4 -0.0011(14) -0.0043(14) Sr1z4 -0.00038(16) -0.00055(16) Bi2x1 -0.03680(16) 0.02361(15) Bi2y1 0.00085(15) 0.00051(14) Bi2z1 -0.00254(4) -0.01399(4) Bi2x2 -0.01299(18) -0.00377(18) Bi2y2 -0.0006(3) 0.0008(3) Bi2z2 0.00008(6) -0.00115(6) Bi2x3 -0.00085(17) -0.00656(16) Bi2y3 0.0001(5) -0.0001(5) Bi2z3 -0.00054(7) 0.00017(6) Bi2x4 0.0014(6) -0.0024(6) Bi2y4 -0.0011(14) -0.0043(14) Bi2z4 -0.00038(16) -0.00055(16) Cux1 0 0.0098(2) Cuy1 0 -0.0005(2) Cuz1 0 -0.01848(7) Cux2 0 -0.0024(2) Cuy2 0 -0.0001(3) Cuz2 0 -0.00256(7) Cux3 0 0.0004(3) Cuy3 0 0.0003(6) Cuz3 0 0.00046(9) O1x1 -0.0026(12) 0.0104(10) O1y1 0.0004(11) -0.0014(12) O1z1 -0.0004(4) -0.0178(3) O1x2 0.0014(16) -0.0020(9) O1y2 0.0005(15) -0.0018(13) O1z2 -0.0001(5) -0.0028(3) O2x1 0.021(4) -0.018(4) O2y1 -0.0065(16) -0.0071(16) O2z1 -0.0033(3) -0.0138(3) O2x2 0.014(3) 0.0033(17) O2y2 0.0019(18) -0.013(2) O2z2 -0.0002(3) -0.0017(4) O2x3 0.0046(18) 0.002(2) O2y3 0.013(3) -0.008(2) O2z3 0.0014(4) -0.0003(4) O3x1 -0.015(3) 0.008(4) O3y1 0.0103(14) 0.0071(14) O3z1 -0.0071(4) -0.0129(4) O3x2 0.000(3) -0.005(2) O3y2 -0.0023(17) 0.0055(17) O3z2 -0.0006(4) -0.0022(4) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O2 -0.165(8) 0 0 0.640(4) 0.969(8) O3 -0.245(6) 0 0 0.588(4) 1 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 Bi1U111 Bi1 U11 1 Bi1U221 Bi1 U22 1 Bi1U331 Bi1 U33 1 Bi1U121 Bi1 U12 1 Bi1U131 Bi1 U13 1 Bi1U231 Bi1 U23 1 Bi1U112 Bi1 U11 2 Bi1U222 Bi1 U22 2 Bi1U332 Bi1 U33 2 Bi1U122 Bi1 U12 2 Bi1U132 Bi1 U13 2 Bi1U232 Bi1 U23 2 Bi1U113 Bi1 U11 3 Bi1U223 Bi1 U22 3 Bi1U333 Bi1 U33 3 Bi1U123 Bi1 U12 3 Bi1U133 Bi1 U13 3 Bi1U233 Bi1 U23 3 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr1U112 Sr1 U11 2 Sr1U222 Sr1 U22 2 Sr1U332 Sr1 U33 2 Sr1U122 Sr1 U12 2 Sr1U132 Sr1 U13 2 Sr1U232 Sr1 U23 2 Sr1U113 Sr1 U11 3 Sr1U223 Sr1 U22 3 Sr1U333 Sr1 U33 3 Sr1U123 Sr1 U12 3 Sr1U133 Sr1 U13 3 Sr1U233 Sr1 U23 3 Bi2U111 Bi2 U11 1 Bi2U221 Bi2 U22 1 Bi2U331 Bi2 U33 1 Bi2U121 Bi2 U12 1 Bi2U131 Bi2 U13 1 Bi2U231 Bi2 U23 1 Bi2U112 Bi2 U11 2 Bi2U222 Bi2 U22 2 Bi2U332 Bi2 U33 2 Bi2U122 Bi2 U12 2 Bi2U132 Bi2 U13 2 Bi2U232 Bi2 U23 2 Bi2U113 Bi2 U11 3 Bi2U223 Bi2 U22 3 Bi2U333 Bi2 U33 3 Bi2U123 Bi2 U12 3 Bi2U133 Bi2 U13 3 Bi2U233 Bi2 U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Bi1U111 0.0147(2) 0.00924(19) Bi1U221 0.00347(15) 0.00243(16) Bi1U331 0.00048(16) 0.00037(16) Bi1U121 -0.00051(19) -0.00061(16) Bi1U131 -0.00100(15) -0.00196(14) Bi1U231 0.00070(16) 0.00076(15) Bi1U112 0.0053(2) 0.0097(2) Bi1U222 0.0008(2) 0.0009(2) Bi1U332 0.0016(2) -0.0003(2) Bi1U122 0.0007(2) -0.0016(2) Bi1U132 0.00035(18) -0.00191(17) Bi1U232 0.0005(2) 0.00146(19) Bi1U113 -0.0005(4) 0.0043(4) Bi1U223 0.0007(3) -0.0002(3) Bi1U333 0.0005(3) 0.0006(3) Bi1U123 0.0036(4) -0.0001(4) Bi1U133 0.0008(2) -0.0005(2) Bi1U233 -0.0005(3) 0.0013(3) Sr1U111 0.0019(3) 0.0035(3) Sr1U221 -0.0005(3) -0.0014(3) Sr1U331 0.0045(5) 0.0014(5) Sr1U121 -0.0010(3) 0.0003(3) Sr1U131 0.0046(3) -0.0060(3) Sr1U231 -0.0003(3) -0.0012(4) Sr1U112 -0.0019(3) 0.0018(3) Sr1U222 -0.0004(4) -0.0003(4) Sr1U332 -0.0011(7) 0.0058(7) Sr1U122 0.0002(5) -0.0002(6) Sr1U132 0.0026(4) 0.0007(4) Sr1U232 0.0003(6) -0.0023(6) Sr1U113 -0.0024(8) -0.0008(7) Sr1U223 0.0008(7) 0.0002(7) Sr1U333 -0.0057(13) -0.0041(12) Sr1U123 0.0016(9) -0.0016(9) Sr1U133 0.0012(6) 0.0016(6) Sr1U233 0.0017(10) -0.0017(10) Bi2U111 0.0019(3) 0.0035(3) Bi2U221 -0.0005(3) -0.0014(3) Bi2U331 0.0045(5) 0.0014(5) Bi2U121 -0.0010(3) 0.0003(3) Bi2U131 0.0046(3) -0.0060(3) Bi2U231 -0.0003(3) -0.0012(4) Bi2U112 -0.0019(3) 0.0018(3) Bi2U222 -0.0004(4) -0.0003(4) Bi2U332 -0.0011(7) 0.0058(7) Bi2U122 0.0002(5) -0.0002(6) Bi2U132 0.0026(4) 0.0007(4) Bi2U232 0.0003(6) -0.0023(6) Bi2U113 -0.0024(8) -0.0008(7) Bi2U223 0.0008(7) 0.0002(7) Bi2U333 -0.0057(13) -0.0041(12) Bi2U123 0.0016(9) -0.0016(9) Bi2U133 0.0012(6) 0.0016(6) Bi2U233 0.0017(10) -0.0017(10) 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_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Bi1 O2 ? ? 2.03(3) 1.98(3) 2.12(4) yes Bi1 O3 ? 1_455 2.67(4) 1.75(6) 4.25(6) yes Bi1 O3 ? ? 2.80(4) 1.84(6) 4.34(6) yes Bi1 O3 ? 2_555 3.40(2) 2.99(3) 3.75(2) yes Bi1 O3 ? 4_465 2.15(2) 2.05(2) 2.34(4) yes Bi1 O4 ? ? 2.13(3) 2.05(3) 2.21(3) yes Bi1 O4 ? 4_465 2.01(3) 1.89(3) 2.13(3) yes Sr1 O1 ? ? 2.577(19) 2.456(18) 2.645(19) yes Sr1 O1 ? 7_655 2.607(19) 2.537(19) 2.688(19) yes Sr1 O1 ? 6_545 2.599(19) 2.480(18) 2.639(18) yes Sr1 O1 ? 4_565 2.575(19) 2.483(19) 2.648(17) yes Sr1 O2 ? ? 2.83(6) 2.31(8) 3.86(8) yes Sr1 O2 ? 1_655 2.82(6) 2.41(8) 3.83(8) yes Sr1 O2 ? 4_555 2.68(4) 2.57(4) 2.77(3) yes Sr1 O2 ? 4_565 2.97(4) 2.83(4) 3.26(4) yes Sr1 O3 ? ? 2.82(3) 2.74(2) 3.09(3) yes Sr1 O4 ? ? 2.84(3) 2.78(3) 2.90(3) yes Sr1 O4 ? 4_565 2.77(3) 2.66(3) 2.88(3) yes Cu O1 ? ? 1.916(14) 1.906(13) 1.932(15) yes Cu O1 ? 7_555 1.916(14) 1.906(14) 1.931(15) yes Cu O1 ? 6_545 1.901(14) 1.867(15) 1.923(13) yes Cu O1 ? 4_465 1.901(14) 1.867(15) 1.923(14) yes Cu O2 ? ? 2.58(3) 2.45(3) 2.69(3) yes Cu O2 ? 7_555 2.58(3) 2.45(3) 2.69(3) yes O1 O1 ? 6_545 2.69(2) 2.664(19) 2.73(2) yes O1 O1 ? 6_555 2.69(2) 2.66(2) 2.725(19) yes O1 O1 ? 4_465 2.70(2) 2.65(2) 2.74(2) yes O1 O1 ? 4_565 2.70(2) 2.65(2) 2.74(2) yes O1 O2 ? 7_555 3.18(4) 2.81(4) 3.44(6) yes O1 O2 ? 6_555 3.17(4) 2.81(4) 3.51(6) yes O2 O3 ? 1_455 3.33(6) 2.85(7) 5.05(9) yes O2 O3 ? ? 3.43(6) 2.94(7) 5.11(9) yes O2 O3 ? 4_465 3.04(4) 2.97(4) 3.14(4) yes O2 O4 ? ? 2.85(7) 2.73(6) 2.98(7) yes O2 O4 ? 4_465 2.67(7) 2.02(5) 2.94(7) yes O3 O3 ? 4_465 3.24(5) 2.90(7) 5.33(8) yes O3 O3 ? 4_565 3.24(5) 2.91(6) 5.34(8) yes O3 O4 ? ? 2.63(5) 1.19(4) 2.94(6) yes O3 O4 ? 4_565 2.66(6) 2.52(5) 2.80(6) yes O4 O4 ? 4_465 2.70(3) 2.70(3) 2.70(3) yes O4 O4 ? 4_565 2.70(3) 2.70(3) 2.70(3) yes