#------------------------------------------------------------------------------ #$Date: 2012-03-20 19:44:22 +0100 (Tue, 20 Mar 2012) $ #$Revision: 45273 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001460.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_4001460 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_volume 19 _journal_year 2007 _chemical_formula_sum 'Br In S4 Sb2' _chemical_formula_weight 566.47 _chemical_name_common 'Indium Antimony Sulfobromide' _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 119.13(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 20.177(4) _cell_length_b 3.8670(8) _cell_length_c 11.660(2) _cell_measurement_reflns_used 2559 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.0212 _cell_measurement_theta_min 2.3116 _cell_volume 794.7(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 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; scan: Number of images: 360 Slice: -90.0000 - 90.0000 Image width: 0.5000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 27.6365 2theta: -0.2514 scan: Number of images: 120 Slice: -30.0000 - 30.0000 Image width: 0.5000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 27.6365 2theta: -0.2514 ; _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 0.0643 _diffrn_reflns_av_sigmaI/netI 0.0433 _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 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3738 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_min 2.31 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 15.603 _exptl_absorpt_correction_T_max 0.8596 _exptl_absorpt_correction_T_min 0.0930 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB, CrystalClear' _exptl_crystal_colour Red _exptl_crystal_density_diffrn 4.735 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1000 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.615 _refine_diff_density_min -1.433 _refine_diff_density_rms 0.344 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 905 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0496 _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^)+(0.0369P)^2^+42.3501P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0985 _refine_ls_wR_factor_ref 0.1038 _reflns_number_gt 787 _reflns_number_total 905 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm701995d-file003.cif _[local]_cod_data_source_block lw2-189-2a-new_InSb2S4Br _[local]_cod_cif_authors_sg_H-M 'C 2/m' _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 794.7(3) _cod_database_code 4001460 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 -0.16332(6) 0.5000 0.56622(12) 0.0174(3) Uani 1 2 d S Sb1 Sb 0.04659(6) 1.0000 0.78310(11) 0.0179(3) Uani 1 2 d S Sb2 Sb 0.20494(6) 0.5000 1.09696(11) 0.0203(3) Uani 1 2 d S S1 S -0.2877(2) 0.5000 0.3482(4) 0.0136(8) Uani 1 2 d S S2 S 0.3195(2) 0.0000 1.1315(4) 0.0188(9) Uani 1 2 d S S3 S 0.1013(2) 1.0000 1.0247(4) 0.0160(8) Uani 1 2 d S S4 S -0.0366(2) 0.5000 0.7878(4) 0.0169(8) Uani 1 2 d S Br Br -0.10398(10) 0.0000 0.46528(18) 0.0270(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 In 0.0136(5) 0.0150(6) 0.0193(6) 0.000 0.0046(5) 0.000 Sb1 0.0185(5) 0.0158(6) 0.0178(6) 0.000 0.0077(4) 0.000 Sb2 0.0225(6) 0.0201(6) 0.0171(6) 0.000 0.0087(5) 0.000 S1 0.0154(17) 0.0107(19) 0.0130(19) 0.000 0.0055(15) 0.000 S2 0.0193(19) 0.018(2) 0.019(2) 0.000 0.0097(16) 0.000 S3 0.0125(17) 0.013(2) 0.020(2) 0.000 0.0066(15) 0.000 S4 0.0124(17) 0.014(2) 0.020(2) 0.000 0.0041(15) 0.000 Br 0.0242(9) 0.0344(11) 0.0250(10) 0.000 0.0140(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' Br Br -0.2901 2.4595 '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 S1 In S1 90.52(11) . 7_466 S1 In S1 90.52(11) . 7_456 S1 In S1 96.95(14) 7_466 7_456 S1 In S4 179.90(14) . . S1 In S4 89.55(11) 7_466 . S1 In S4 89.55(11) 7_456 . S1 In Br 89.76(8) . 1_565 S1 In Br 88.16(7) 7_466 1_565 S1 In Br 174.88(8) 7_456 1_565 S4 In Br 90.17(8) . 1_565 S1 In Br 89.76(8) . . S1 In Br 174.88(8) 7_466 . S1 In Br 88.16(7) 7_456 . S4 In Br 90.17(8) . . Br In Br 86.73(6) 1_565 . S3 Sb1 S4 84.83(12) . 1_565 S3 Sb1 S4 84.83(12) . . S4 Sb1 S4 97.15(14) 1_565 . S2 Sb2 S3 86.84(12) 7_557 1_545 S2 Sb2 S3 86.84(12) 7_557 . S3 Sb2 S3 92.99(12) 1_545 . S2 Sb2 S2 82.89(12) 7_557 1_565 S3 Sb2 S2 168.92(13) 1_545 1_565 S3 Sb2 S2 90.58(8) . 1_565 S2 Sb2 S2 82.89(12) 7_557 . S3 Sb2 S2 90.58(8) 1_545 . S3 Sb2 S2 168.92(13) . . S2 Sb2 S2 84.06(11) 1_565 . In S1 In 89.48(11) . 7_466 In S1 In 89.48(11) . 7_456 In S1 In 96.95(14) 7_466 7_456 Sb2 S2 Sb2 97.11(12) 7_557 1_545 Sb2 S2 Sb2 97.11(12) 7_557 . Sb2 S2 Sb2 84.06(11) 1_545 . Sb1 S3 Sb2 101.90(12) . 1_565 Sb1 S3 Sb2 101.90(12) . . Sb2 S3 Sb2 92.99(12) 1_565 . Sb1 S4 Sb1 97.15(14) . 1_545 Sb1 S4 In 108.27(12) . . Sb1 S4 In 108.27(12) 1_545 . In Br In 86.73(6) 1_545 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 In S1 2.559(4) . In S1 2.583(3) 7_466 In S1 2.583(3) 7_456 In S4 2.604(4) . In Br 2.8158(17) 1_565 In Br 2.8158(17) . Sb1 S3 2.475(4) . Sb1 S4 2.579(3) 1_565 Sb1 S4 2.579(3) . Sb2 S2 2.462(5) 7_557 Sb2 S3 2.666(3) 1_545 Sb2 S3 2.666(3) . Sb2 S2 2.888(3) 1_565 Sb2 S2 2.888(3) . S1 In 2.583(3) 7_466 S1 In 2.583(3) 7_456 S2 Sb2 2.462(5) 7_557 S2 Sb2 2.888(3) 1_545 S3 Sb2 2.666(3) 1_565 S4 Sb1 2.579(3) 1_545 Br In 2.8158(17) 1_545