#------------------------------------------------------------------------------ #$Date: 2016-03-21 00:21:50 +0100 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001493.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4001493 loop_ _publ_author_name 'Wang, Lei' 'Hung, Yi-Chung' 'Hwu, Shiou-Jyh' 'Koo, Hyun-Joo' 'Whangbo, M.-H.' _publ_section_title ; Synthesis, Structure, and Properties of a New Family of Mixed-Framework Chalcohalide Semiconductors:  CdSbS2X (X = Cl, Br), CdBiS2X (X = Cl, Br), and CdBiSe2X (X = Br, I) ; _journal_issue 5 _journal_name_full 'Chemistry of Materials' _journal_page_first 1219 _journal_paper_doi 10.1021/cm0522230 _journal_volume 18 _journal_year 2006 _chemical_formula_moiety 'Bi Cd Cl S2' _chemical_formula_sum 'Bi Cd Cl S2' _chemical_formula_weight 420.95 _chemical_name_common 'Cadimum Bismuth Sulfochloride ' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.541(2) _cell_length_b 3.9700(8) _cell_length_c 12.545(3) _cell_measurement_reflns_used 3274 _cell_measurement_temperature 293.15 _cell_measurement_theta_max 26.3714 _cell_measurement_theta_min 2.6835 _cell_volume 475.18(18) _computing_cell_refinement 'CrystalClear (Rigaku/MSC, 1999)' _computing_data_collection 'CrystalClear (Rigaku/MSC, 1999)' _computing_data_reduction 'CrystalClear (Rigaku/MSC, 1999)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1999)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1999)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1999)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1999)' _diffrn_ambient_temperature 293.15 _diffrn_detector_area_resol_mean 14.6199 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; scan: Number of images: 600 Slice: -90.0000 - 90.0000 Image width: 0.3000 Exp time: 15.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 27.1687 2theta: -0.2749 scan: Number of images: 200 Slice: -30.0000 - 30.0000 Image width: 0.3000 Exp time: 15.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 27.1687 2theta: -0.2749 ; _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_device_details ; AFC8: Eulerian 3-circle ; _diffrn_measurement_device_type 'Rigaku AFC8S' _diffrn_measurement_method '\w scans' _diffrn_radiation_detector CCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0726 _diffrn_reflns_av_sigmaI/netI 0.0519 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 4265 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 2.68 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 42.523 _exptl_absorpt_correction_T_max 0.5137 _exptl_absorpt_correction_T_min 0.0164 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB, CrystalClear' _exptl_crystal_colour 'Dark red' _exptl_crystal_density_diffrn 5.885 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Chunk _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.048 _exptl_crystal_size_min 0.024 _refine_diff_density_max 2.141 _refine_diff_density_min -1.771 _refine_diff_density_rms 0.457 _refine_ls_extinction_coef 0.0089(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_reflns 553 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.0263 _refine_ls_R_factor_gt 0.0259 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+2.1345P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.0604 _reflns_number_gt 550 _reflns_number_total 553 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cm0522230si20051006_033637.cif _cod_data_source_block CdBiS2Cl_LW2-47a2-new _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M Pnma _cod_database_code 4001493 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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 Bi Bi 0.30465(3) 1.2500 0.02903(2) 0.0152(2) Uani 1 2 d S Cd Cd 0.49516(7) 0.7500 0.26490(5) 0.0168(2) Uani 1 2 d S S1 S 0.2517(2) 0.7500 0.16981(15) 0.0125(4) Uani 1 2 d S S2 S 0.4490(2) 0.7500 -0.11284(15) 0.0117(4) Uani 1 2 d S Cl Cl 0.4261(3) 0.2500 0.39439(16) 0.0186(5) 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 Bi 0.0125(3) 0.0159(3) 0.0171(3) 0.000 -0.00268(10) 0.000 Cd 0.0128(4) 0.0185(4) 0.0192(4) 0.000 -0.0040(2) 0.000 S1 0.0076(11) 0.0130(10) 0.0168(9) 0.000 0.0013(7) 0.000 S2 0.0087(10) 0.0124(10) 0.0141(9) 0.000 0.0012(7) 0.000 Cl 0.0198(11) 0.0185(11) 0.0177(9) 0.000 0.0038(7) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S2 Bi S1 84.49(5) 5_675 1_565 S2 Bi S1 84.49(5) 5_675 . S1 Bi S1 94.44(6) 1_565 . S2 Bi S2 79.82(5) 5_675 1_565 S1 Bi S2 89.28(4) 1_565 1_565 S1 Bi S2 163.45(6) . 1_565 S2 Bi S2 79.82(5) 5_675 . S1 Bi S2 163.45(6) 1_565 . S1 Bi S2 89.28(4) . . S2 Bi S2 82.83(5) 1_565 . S1 Cd S1 171.32(4) 6_656 . S1 Cd Cl 92.37(6) 6_656 1_565 S1 Cd Cl 93.37(6) . 1_565 S1 Cd Cl 92.37(6) 6_656 . S1 Cd Cl 93.37(6) . . Cl Cd Cl 97.10(7) 1_565 . S1 Cd S2 92.04(5) 6_656 5_665 S1 Cd S2 81.86(5) . 5_665 Cl Cd S2 174.36(6) 1_565 5_665 Cl Cd S2 86.22(4) . 5_665 S1 Cd S2 92.04(5) 6_656 5_675 S1 Cd S2 81.86(5) . 5_675 Cl Cd S2 86.22(4) 1_565 5_675 Cl Cd S2 174.36(6) . 5_675 S2 Cd S2 90.13(6) 5_665 5_675 Cd S1 Cd 134.31(8) 6_556 . Cd S1 Bi 112.61(6) 6_556 1_545 Cd S1 Bi 97.59(6) . 1_545 Cd S1 Bi 112.61(6) 6_556 . Cd S1 Bi 97.59(6) . . Bi S1 Bi 94.44(6) 1_545 . Bi S2 Cd 95.98(6) 5_675 5_665 Bi S2 Cd 95.98(6) 5_675 5_675 Cd S2 Cd 90.13(6) 5_665 5_675 Bi S2 Bi 100.18(5) 5_675 . Cd S2 Bi 163.54(8) 5_665 . Cd S2 Bi 91.29(2) 5_675 . Bi S2 Bi 100.18(5) 5_675 1_545 Cd S2 Bi 91.29(2) 5_665 1_545 Cd S2 Bi 163.54(8) 5_675 1_545 Bi S2 Bi 82.83(5) . 1_545 Cd Cl Cd 97.10(7) 1_545 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Bi S2 2.575(2) 5_675 Bi S1 2.7045(13) 1_565 Bi S1 2.7045(13) . Bi S2 3.0006(15) 1_565 Bi S2 3.0006(15) . Cd S1 2.581(2) 6_656 Cd S1 2.611(2) . Cd Cl 2.6483(14) 1_565 Cd Cl 2.6483(14) . Cd S2 2.8041(14) 5_665 Cd S2 2.8041(14) 5_675 S1 Cd 2.581(2) 6_556 S1 Bi 2.7045(13) 1_545 S2 Bi 2.575(2) 5_675 S2 Cd 2.8041(14) 5_665 S2 Cd 2.8041(14) 5_675 S2 Bi 3.0006(15) 1_545 Cl Cd 2.6483(14) 1_545