#------------------------------------------------------------------------------ #$Date: 2016-03-21 00:21:50 +0100 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001458.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_4001458 loop_ _publ_author_name 'Wang, Lei' 'Hwu, Shiou-Jyh' _publ_section_title ; A New Series of Chalcohalide Semiconductors with Composite CdBr2/Sb2Se3Lattices: Synthesis and Characterization of CdSb2Se3Br2and Indium Derivatives InSb2S4X (X = Cl and Br) and InM2Se4Br (M = Sb and Bi) ; _journal_issue 25 _journal_name_full 'Chemistry of Materials' _journal_page_first 6212 _journal_paper_doi 10.1021/cm701995d _journal_volume 19 _journal_year 2007 _chemical_formula_sum 'Br2 Cd Sb2 Se3' _chemical_formula_weight 752.61 _chemical_name_common 'Cadimum Antimony Selenobromide' _chemical_name_systematic ; ? ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 119.00(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 20.998(4) _cell_length_b 4.0260(8) _cell_length_c 12.149(2) _cell_measurement_reflns_used 3130 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.3714 _cell_measurement_theta_min 2.1147 _cell_volume 898.3(4) _computing_cell_refinement 'CrystalClear (Rigaku/MSC, 1999)' _computing_data_collection 'CrystalClear (Rigaku/MSC, 1999)' _computing_data_reduction 'CrystalClear (Rigaku/MSC, 1999)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 14.6199 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _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: 27.1366 2theta: -0.2307 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: 27.1366 2theta: -0.2307 ; _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 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0794 _diffrn_reflns_av_sigmaI/netI 0.0578 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 4267 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 2.11 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 29.280 _exptl_absorpt_correction_T_max 0.6169 _exptl_absorpt_correction_T_min 0.0263 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB, CrystalClear' _exptl_crystal_colour Black _exptl_crystal_density_diffrn 5.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1212 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 2.734 _refine_diff_density_min -2.181 _refine_diff_density_rms 0.507 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 1047 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.142 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0566 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+59.3433P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1330 _refine_ls_wR_factor_ref 0.1357 _reflns_number_gt 997 _reflns_number_total 1047 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cm701995d-file003.cif _cod_data_source_block LW2-99-3a-new_CdSb2Se3Br2 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_cell_volume 898.3(3) _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4001458 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 Cd Cd -0.15060(7) 0.5000 0.54678(12) 0.0284(4) Uani 1 2 d S Sb1 Sb 0.04515(6) 1.0000 0.78270(10) 0.0209(3) Uani 1 2 d S Sb2 Sb 0.20357(6) 0.5000 1.09016(10) 0.0229(3) Uani 1 2 d S Se1 Se 0.32098(8) 0.0000 1.13845(15) 0.0189(4) Uani 1 2 d S Se2 Se 0.09883(8) 1.0000 1.02536(15) 0.0183(4) Uani 1 2 d S Se3 Se -0.04009(8) 0.5000 0.78436(16) 0.0203(4) Uani 1 2 d S Br1 Br -0.28761(9) 0.5000 0.35083(15) 0.0230(4) Uani 1 2 d S Br2 Br -0.10403(11) 0.0000 0.45364(18) 0.0317(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 Cd 0.0193(6) 0.0292(8) 0.0257(7) 0.000 0.0022(5) 0.000 Sb1 0.0194(6) 0.0211(7) 0.0181(6) 0.000 0.0060(4) 0.000 Sb2 0.0247(6) 0.0230(7) 0.0194(6) 0.000 0.0094(5) 0.000 Se1 0.0179(8) 0.0197(9) 0.0162(7) 0.000 0.0060(6) 0.000 Se2 0.0160(7) 0.0199(9) 0.0162(8) 0.000 0.0056(6) 0.000 Se3 0.0149(7) 0.0212(9) 0.0214(8) 0.000 0.0060(6) 0.000 Br1 0.0180(8) 0.0270(10) 0.0188(8) 0.000 0.0048(6) 0.000 Br2 0.0345(10) 0.0332(11) 0.0333(10) 0.000 0.0212(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' Sb Sb -0.5866 1.5461 '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 Se3 Cd Br1 160.44(8) . . Se3 Cd Br2 98.61(6) . . Br1 Cd Br2 94.45(6) . . Se3 Cd Br2 98.61(6) . 1_565 Br1 Cd Br2 94.45(6) . 1_565 Br2 Cd Br2 95.79(7) . 1_565 Se3 Cd Br1 82.85(5) . 7_456 Br1 Cd Br1 82.79(5) . 7_456 Br2 Cd Br1 89.47(4) . 7_456 Br2 Cd Br1 174.25(6) 1_565 7_456 Se3 Cd Br1 82.85(5) . 7_466 Br1 Cd Br1 82.79(5) . 7_466 Br2 Cd Br1 174.25(6) . 7_466 Br2 Cd Br1 89.47(4) 1_565 7_466 Br1 Cd Br1 85.18(6) 7_456 7_466 Se2 Sb1 Se3 85.18(5) . 1_565 Se2 Sb1 Se3 85.18(5) . . Se3 Sb1 Se3 96.40(6) 1_565 . Se1 Sb2 Se2 88.71(5) 7_557 1_545 Se1 Sb2 Se2 88.71(5) 7_557 . Se2 Sb2 Se2 92.01(6) 1_545 . Se1 Sb2 Se1 85.80(5) 7_557 1_565 Se2 Sb2 Se1 173.24(6) 1_545 1_565 Se2 Sb2 Se1 91.80(4) . 1_565 Se1 Sb2 Se1 85.80(5) 7_557 . Se2 Sb2 Se1 91.80(4) 1_545 . Se2 Sb2 Se1 173.24(6) . . Se1 Sb2 Se1 83.88(5) 1_565 . Sb2 Se1 Sb2 94.20(5) 7_557 1_545 Sb2 Se1 Sb2 94.20(5) 7_557 . Sb2 Se1 Sb2 83.88(5) 1_545 . Sb1 Se2 Sb2 99.72(6) . 1_565 Sb1 Se2 Sb2 99.72(6) . . Sb2 Se2 Sb2 92.01(6) 1_565 . Cd Se3 Sb1 102.85(6) . . Cd Se3 Sb1 102.85(6) . 1_545 Sb1 Se3 Sb1 96.40(6) . 1_545 Cd Br1 Cd 97.21(5) . 7_456 Cd Br1 Cd 97.21(5) . 7_466 Cd Br1 Cd 85.18(6) 7_456 7_466 Cd Br2 Cd 95.79(7) 1_545 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd Se3 2.687(2) . Cd Br1 2.703(2) . Cd Br2 2.7132(16) . Cd Br2 2.7132(16) 1_565 Cd Br1 2.9745(17) 7_456 Cd Br1 2.9745(17) 7_466 Sb1 Se2 2.596(2) . Sb1 Se3 2.7002(13) 1_565 Sb1 Se3 2.7002(13) . Sb2 Se1 2.567(2) 7_557 Sb2 Se2 2.7982(14) 1_545 Sb2 Se2 2.7982(14) . Sb2 Se1 3.0120(15) 1_565 Sb2 Se1 3.0120(15) . Se1 Sb2 2.567(2) 7_557 Se1 Sb2 3.0120(15) 1_545 Se2 Sb2 2.7982(14) 1_565 Se3 Sb1 2.7002(13) 1_545 Br1 Cd 2.9745(17) 7_456 Br1 Cd 2.9745(17) 7_466 Br2 Cd 2.7132(16) 1_545