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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_mod1013017260 loop_ _publ_author_name 'Lafond, A.' 'Cario, L.' 'van der Lee, A.' 'Meerschaut, A.' _publ_section_title 'Incommensurate structure of a lillianite-type samarium chromium sulfide Sm~2/3~Cr~2~S~4~' _journal_name_full 'Journal of solid state chemistry' _journal_volume 127 _journal_year 1996 _journal_page_first 295 _journal_page_last 301 _journal_paper_doi https://doi.org/10.1006/jssc.1996.0386 _diffrn_ambient_temperature ? _diffrn_source x-ray _diffrn_reflns_satellite_order_max 1 _refine_special_details ? _chemical_formula_sum 'Sm2/3 Cr2 S4' _exptl_crystal_type_of_structure mod _cell_length_a 3.503(3) _cell_formula_units_Z 4 _cell_length_b 10.9199(8) _cell_length_c 12.7987(8) _cell_angle_gamma 90 _cell_angle_beta 90 _cell_angle_alpha 90 _cell_modulation_dimension 2 _space_group_crystal_system orthorhombic _space_group_ssg_name_IT Pmnb(\a\b0)gmg _space_group_ssg_name_WJJ ? loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,-x2,-x3,-x4,-x5 3 x1+1/2,-x2,-x3,-x5+1/2,-x4+1/2 4 -x1+1/2,x2+1/2,-x3+1/2,x5,x4 5 -x1,-x2+1/2,x3+1/2,-x4+1/2,-x5+1/2 6 -x1+1/2,x2,x3,x5+1/2,x4+1/2 7 x1+1/2,-x2+1/2,x3+1/2,-x5,-x4 8 x1,x2+1/2,-x3+1/2,x4+1/2,x5+1/2 _reflns_number_total 1706 _refine_ls_R_factor_all 0.063 _refine_ls_wR_factor_all 0.083 _reflns_number_gt 916 _refine_ls_R_factor_gt 0.046 _refine_ls_wR_factor_gt 0.049 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 916 0.045 0.049 Sat1 '1st-order satellites' 790 0.104 0.124 loop_ _atom_site_label _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Sm 0.33333 ? 0.3111(4) 0.2357(6) 0.32922(6) 0.27(4) Uiso Cr1 1 ? 0.25 0.0544(2) 0.11253(15) 0.3(3) Uiso Cr2 1 ? 0.25 0.0849(2) 0.59624(14) 0.34(3) Uiso S1 1 ? 0.25 0.2996(3) 0.6557(2) 0.44(5) Uiso S2 1 ? 0.25 0.3815(3) -0.0292(2) 0.42(5) Uiso S3 1 ? 0.25 0.0892(3) -0.0713(2) 0.38(5) Uiso S4 1 ? 0.25 -0.0329(3) 0.2858(2) 0.46(6) Uiso loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.3333(3) 0.3217(10) 0 2 -0.3333(3) 0.3217(10) 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 0.3333 0.3217 0 2 -0.3333 0.3217 0 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 Smx1 Sm x 1 Smx2 Sm x 2 Smy1 Sm y 1 Smy2 Sm y 2 Smz1 Sm z 1 Smz2 Sm z 2 Cr1x1 Cr1 x 1 Cr1x2 Cr1 x 2 Cr1y1 Cr1 y 1 Cr1y2 Cr1 y 2 Cr1z1 Cr1 z 1 Cr1z2 Cr1 z 2 Cr2x1 Cr2 x 1 Cr2x2 Cr2 x 2 Cr2y1 Cr2 y 1 Cr2y2 Cr2 y 2 Cr2z1 Cr2 z 1 Cr2z2 Cr2 z 2 S1x1 S1 x 1 S1x2 S1 x 2 S1y1 S1 y 1 S1y2 S1 y 2 S1z1 S1 z 1 S1z2 S1 z 2 S2x1 S2 x 1 S2x2 S2 x 2 S2y1 S2 y 1 S2y2 S2 y 2 S2z1 S2 z 1 S2z2 S2 z 2 S3x1 S3 x 1 S3x2 S3 x 2 S3y1 S3 y 1 S3y2 S3 y 2 S3z1 S3 z 1 S3z2 S3 z 2 S4x1 S4 x 1 S4x2 S4 x 2 S4y1 S4 y 1 S4y2 S4 y 2 S4z1 S4 z 1 S4z2 S4 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Smx1 -0.004(3) -0.001(4) Smx2 -0.06(3) -0.012(4) Smy1 -0.0004(5) -0.0007(5) Smy2 0.0009(5) 0.0006(4) Smz1 0.0034(6) 0.0023(7) Smz2 -0.0022(6) -0.0018(6) Cr1x1 0.0011(9) 0.0013(8) Cr1x2 0.0011(9) -0.0013(8) Cr1y1 -0.0005(3) -0.0024(3) Cr1y2 0.0005(3) -0.0024(3) Cr1z1 0.002(3) -0.0012(3) Cr1z2 -0.002(3) -0.0012(3) Cr2x1 -0.0014(9) -0.0043(9) Cr2x2 -0.0014(9) 0.0043(9) Cr2y1 0.0006(3) -0.0002(3) Cr2y2 -0.0006(3) -0.0002(3) Cr2z1 0.0006(3) -0.0003(3) Cr2z2 -0.0006(3) -0.0003(3) S1x1 0.0002(12) 0(1) S1x2 0.0002(12) 0(1) S1y1 -0.00007(4) 0.0003(4) S1y2 0.00007(4) 0.0003(4) S1z1 -0.00008(4) -0.0039(4) S1z2 0.00008(4) -0.0039(4) S2x1 -0.006(14) 0.0015(14) S2x2 -0.006(14) -0.0015(14) S2y1 0.0001(4) 0.00082(4) S2y2 -0.0001(4) 0.00082(4) S2z1 0.0019(4) 0.0021(4) S2z2 -0.0019(4) 0.0021(4) S3x1 0.0018(13) -0.0026(14) S3x2 0.0018(13) 0.0026(14) S3y1 -0.001(4) 0.0015(4) S3y2 0.001(4) 0.0015(4) S3z1 -0.0006(4) -0.0005(4) S3z2 0.0006(4) -0.0005(4) S4x1 0.0011(14) 0.0043(14) S4x2 0.0011(14) -0.0043(14) S4y1 0.0001(4) -0.0061(4) S4y2 -0.0001(4) -0.0061(4) S4z1 -0.0003(4) 0.00083(4) S4z2 0.0003(4) -0.00083(4) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Smo1 Sm 1 Smo2 Sm 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Smo1 0.368(8) 0.12(2) Smo2 0.376(7) -0.14(2)