#------------------------------------------------------------------------------ #$Date: 2016-03-21 00:21:50 +0100 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001459.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_4001459 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 'Cl In S4 Sb2' _chemical_formula_weight 522.01 _chemical_name_common 'Indium Antimony Sulfochloride' _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 117.75(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 19.877(4) _cell_length_b 3.8520(8) _cell_length_c 11.484(2) _cell_measurement_reflns_used 2678 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.0212 _cell_measurement_theta_min 2.0063 _cell_volume 778.2(3) _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 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; scan: Number of images: 360 Slice: -90.0000 - 90.0000 Image width: 0.5000 Exp time: 15.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 27.7378 2theta: -0.0560 scan: Number of images: 120 Slice: -30.0000 - 30.0000 Image width: 0.5000 Exp time: 15.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 27.7378 2theta: -0.0560 ; _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 0.0341 _diffrn_reflns_av_sigmaI/netI 0.0230 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3612 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_min 2.00 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 11.143 _exptl_absorpt_correction_T_max 0.7758 _exptl_absorpt_correction_T_min 0.0459 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB, CrystalClear' _exptl_crystal_colour amber _exptl_crystal_density_diffrn 4.456 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 928 _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.438 _refine_diff_density_min -1.461 _refine_diff_density_rms 0.273 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 885 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.158 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0303 _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^)+(0.0367P)^2^+10.8965P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.0739 _reflns_number_gt 849 _reflns_number_total 885 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cm701995d-file003.cif _cod_data_source_block LW2-189-1a-new_InSb2S4Cl _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 778.1(3) _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4001459 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 In In 0.66236(3) 0.5000 0.43950(6) 0.01814(19) Uani 1 2 d S Sb1 Sb 0.45245(3) 1.0000 0.22204(5) 0.01871(18) Uani 1 2 d S Sb2 Sb 0.29851(3) 0.5000 0.90529(5) 0.01920(18) Uani 1 2 d S S1 S 0.18214(11) 0.0000 0.8664(2) 0.0156(4) Uani 1 2 d S S2 S 0.40261(11) 1.0000 0.98065(19) 0.0144(4) Uani 1 2 d S S3 S 0.53729(11) 0.5000 0.2173(2) 0.0168(4) Uani 1 2 d S Cl Cl 0.60543(14) 0.0000 0.5303(2) 0.0360(6) Uani 1 2 d S S4 S 0.78816(11) 0.5000 0.65138(19) 0.0166(4) 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 In 0.0136(3) 0.0156(3) 0.0206(3) 0.000 0.0041(2) 0.000 Sb1 0.0210(3) 0.0165(3) 0.0182(3) 0.000 0.0088(2) 0.000 Sb2 0.0212(3) 0.0205(3) 0.0161(3) 0.000 0.0088(2) 0.000 S1 0.0170(9) 0.0145(9) 0.0151(9) 0.000 0.0074(8) 0.000 S2 0.0124(9) 0.0158(9) 0.0142(9) 0.000 0.0054(7) 0.000 S3 0.0128(9) 0.0151(10) 0.0203(9) 0.000 0.0058(8) 0.000 Cl 0.0304(12) 0.0518(16) 0.0289(12) 0.000 0.0164(10) 0.000 S4 0.0173(9) 0.0154(10) 0.0146(9) 0.000 0.0052(8) 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' In In -0.7276 1.3100 '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 S4 In S4 89.82(6) . 7_666 S4 In S4 89.82(6) . 7_656 S4 In S4 95.95(7) 7_666 7_656 S4 In S3 177.46(7) . . S4 In S3 88.48(6) 7_666 . S4 In S3 88.48(6) 7_656 . S4 In Cl 91.88(7) . 1_565 S4 In Cl 86.04(5) 7_666 1_565 S4 In Cl 177.39(6) 7_656 1_565 S3 In Cl 89.89(7) . 1_565 S4 In Cl 91.88(7) . . S4 In Cl 177.39(6) 7_666 . S4 In Cl 86.04(5) 7_656 . S3 In Cl 89.89(7) . . Cl In Cl 91.93(7) 1_565 . S2 Sb1 S3 84.30(6) 1_554 1_565 S2 Sb1 S3 84.30(6) 1_554 . S3 Sb1 S3 96.72(7) 1_565 . S1 Sb2 S2 86.65(6) 7_557 . S1 Sb2 S2 86.65(6) 7_557 1_545 S2 Sb2 S2 92.81(7) . 1_545 S1 Sb2 S1 83.19(6) 7_557 . S2 Sb2 S1 169.01(6) . . S2 Sb2 S1 90.75(4) 1_545 . S1 Sb2 S1 83.19(6) 7_557 1_565 S2 Sb2 S1 90.75(4) . 1_565 S2 Sb2 S1 169.01(6) 1_545 1_565 S1 Sb2 S1 83.93(6) . 1_565 Sb2 S1 Sb2 96.81(6) 7_557 . Sb2 S1 Sb2 96.81(6) 7_557 1_545 Sb2 S1 Sb2 83.93(6) . 1_545 Sb1 S2 Sb2 102.11(6) 1_556 . Sb1 S2 Sb2 102.11(6) 1_556 1_565 Sb2 S2 Sb2 92.81(7) . 1_565 Sb1 S3 Sb1 96.72(7) 1_545 . Sb1 S3 In 108.34(6) 1_545 . Sb1 S3 In 108.34(6) . . In Cl In 91.93(7) 1_545 . In S4 In 90.18(6) . 7_656 In S4 In 90.18(6) . 7_666 In S4 In 95.95(7) 7_656 7_666 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 In S4 2.551(2) . In S4 2.5927(14) 7_666 In S4 2.5927(14) 7_656 In S3 2.605(2) . In Cl 2.6791(17) 1_565 In Cl 2.6791(17) . Sb1 S2 2.471(2) 1_554 Sb1 S3 2.5772(14) 1_565 Sb1 S3 2.5772(14) . Sb2 S1 2.467(2) 7_557 Sb2 S2 2.6593(15) . Sb2 S2 2.6593(15) 1_545 Sb2 S1 2.8804(16) . Sb2 S1 2.8804(16) 1_565 S1 Sb2 2.467(2) 7_557 S1 Sb2 2.8804(16) 1_545 S2 Sb1 2.471(2) 1_556 S2 Sb2 2.6593(15) 1_565 S3 Sb1 2.5772(14) 1_545 Cl In 2.6791(17) 1_545 S4 In 2.5927(14) 7_656 S4 In 2.5927(14) 7_666