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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_comp1019632429 loop_ _publ_author_name _publ_author_address 'Jensen, Anette Frost' ;Department of Chemistry University of Aarhus DK-8000 Aarhus C Denmark ; 'Petricek, Vaclav' ;Institute of Solid State Physics Czech Academy of Sciences Cukrovarnick\'a 10 162 O0 Praha 6 Czech Republic ; 'Larsen, Finn Krebs' ;Department of Chemistry University of Aarhus DK-8000 Aarhus C Denmark ; 'McCarron (III), Eugene M.' ;Central Research and Development The DuPont Company Experimental Station Wilmington DE 19880-0356 USA ; _publ_section_title ;Importance of true satellite reflections in the analysis of modulated, composite crystal structures. II. The structure of [M'~2~Cu~2~O~3~]~7~[CuO~2~]~10~, M'= Bi~0.04~Sr~0.96~ ; _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 53 _journal_year 1997 _journal_page_first 125 _journal_page_last 134 _journal_paper_doi https://doi.org/10.1107/S0108768196011664 _publ_contact_author_name 'Jensen, Anette Frost' _publ_contact_author_address ;Department of Chemistry University of Aarhus DK-8000 Aarhus C Denmark ; _publ_contact_author_email frost@xray.ki.ku.dk _chemical_formula_sum 'Bi0.08 Sr1.92 Cu24 O41' _cell_subsystems_number 2 _cell_modulation_dimension 1 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 'subsystem 1' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'subsystem 2' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_length_a 11.4712(6) _cell_length_b 13.3765(13) _cell_length_c 2.7509(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.6997(3) _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'Amma(0 0 1+\g)ss-1' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,x3,1/2+x4 3 x1,-x2,x3,1/2+x4 4 1/2+x1,x2,-x3,-x4 5 -x1,-x2,-x3,-x4 6 1/2+x1,-x2,-x3,1/2-x4 7 -x1,x2,-x3,1/2-x4 8 1/2-x1,-x2,x3,x4 9 x1,1/2+x2,1/2+x3,1/2+x4 10 1/2-x1,1/2+x2,1/2+x3,x4 11 x1,1/2-x2,1/2+x3,x4 12 1/2+x1,1/2+x2,1/2-x3,1/2-x4 13 -x1,1/2-x2,1/2-x3,1/2-x4 14 1/2+x1,1/2-x2,1/2-x3,-x4 15 -x1,1/2+x2,1/2-x3,-x4 16 1/2-x1,1/2-x2,1/2+x3,1/2+x4 _exptl_crystal_type_of_structure comp _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 1174 0.0474 Main 'Main reflections' 549 0.0451 Sat1 '1st-order satellites' 442 0.0562 Sat2 '2nd-order satellites' 183 0.1044 _refine_special_details ; WARNING: The published displacement parameters have been converted to relative units. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones given the negligible contribution of cell parameters uncertainties. ; loop_ _atom_type_symbol Sr Bi Cu O loop_ _atom_site_description _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type . Cu3 Cu 1 4 1 0.25 0.5 0.4118(3) ? Uani . O3 O 1 8 1 0.138(2) 0.5 0.9115(11) ? Uani . Cu1 Cu 2 8 1 0.3345(13) 0.25 0.751(8) ? Uani . O1 O 2 8 1 0.1694(9) 0.25 0.747(6) ? Uani . O2 O 2 4 1 0.5 0.25 0.75 ? Uani 'Sr atom at M site' Sr Sr 2 8 0.956(6) 0.5 0.37938(7) 0.25 ? Uani 'Bi atom at M site' Bi Bi 2 8 0.044(6) 0.5 0.37938(7) 0.25 ? Uani 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 Cu3 0.0034(3) 0.0147(5) 0.0379(4) 0 0 0 O3 0.0055(10) 0.0230(14) 0.0403(14) 0 0 -0.0001(7) Cu1 0.0012(7) 0.0104(8) 0.0025(9) 0 0.0013(10) 0 O1 0.002(5) 0.020(6) 0.0026(0) 0 0.0(0) 0 O2 0.002(4) 0.015(3) 0.002(4) 0 0.000(3) 0 Sr 0.0049(4) 0.0058(5) 0.0072(5) 0 0.0004(3) 0 Bi 0.0049(4) 0.0058(5) 0.0072(5) 0 0.0004(3) 0 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 0 0.6997 2 0 0 1.3994 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 Cu3z2 Cu3 z 2 O3x2 O3 x 2 O3y1 O3 y 1 O3z2 O3 z 2 Cu1x2 Cu1 x 2 Cu1y1 Cu1 y 1 Cu1z2 Cu1 z 2 O1x2 O1 x 2 O1y1 O1 y 1 O1z2 O1 z 2 O2x2 O2 x 2 O2y1 O2 y 1 O2z2 O2 z 2 Srx1 Sr x 1 Srx2 Sr x 2 Sry1 Sr y 1 Sry2 Sr y 2 Srz1 Sr z 1 Srz2 Sr z 2 Bix1 Bi x 1 Bix2 Bi x 2 Biy1 Bi y 1 Biy2 Bi y 2 Biz1 Bi z 1 Biz2 Bi z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Cu3z2 -0.0050(5) -0.0013(5) O3x2 0.0005(3) 0.0013(2) O3y1 -0.0182(3) 0.0010(2) O3z2 -0.0098(19) 0.009(2) Cu1x2 0.00086(3) 0.00055(4) Cu1y1 -0.00174(4) -0.00411(5) Cu1z2 -0.0007(1) -0.0003(2) O1x2 0.0006(3) 0.0005(3) O1y1 -0.0025(3) 0.0024(3) O1z2 0.0003(8) 0.000(1) O2x2 0.0006(3) 0 O2y1 0 -0.0115(5) O2z2 -0.002(1) 0 Srx1 -0.00138(3) 0 Srx2 -0.00121(3) 0 Sry1 0 -0.00236(3) Sry2 0 0.00037(3) Srz1 0.0276(2) 0 Srz2 0.0052(1) 0 Bix1 -0.00138(3) 0 Bix2 -0.00121(3) 0 Biy1 0 -0.00236(3) Biy2 0 0.00037(3) Biz1 0.0276(2) 0 Biz2 0.0052(1) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id SrU111 Sr U11 1 SrU112 Sr U11 2 SrU221 Sr U22 1 SrU222 Sr U22 2 SrU331 Sr U33 1 SrU332 Sr U33 2 SrU121 Sr U12 1 SrU122 Sr U12 2 SrU131 Sr U13 1 SrU132 Sr U13 2 SrU231 Sr U23 1 SrU232 Sr U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos SrU111 0 0.00052(10) SrU112 0 0.00037(13) SrU221 0 -0.00005(15) SrU222 0 0.00006(17) SrU331 0 0.0047(2) SrU332 0 0.0023(2) SrU121 0.00044(9) 0 SrU122 0.00010(13) 0 SrU131 0 -0.00106(13) SrU132 0 -0.00033(11) SrU231 0.0(0) 0 SrU232 0.00028(13) 0