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)
Wang, Lei; Hwu, Shiou-Jyh; Chemistry of Materials 19 (2007) 6212–; doi:10.1021/cm701995d

data_4001461
_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            'Br In Sb2 Se4'
_chemical_formula_weight         754.07
_chemical_name_common            'Indium 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                 118.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.772(4)
_cell_length_b                   4.0020(8)
_cell_length_c                   11.939(2)
_cell_measurement_reflns_used    3672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      2.6977
_cell_volume                     875.2(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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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: 27.7231
           2theta: 0.0090
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: 27.7231
           2theta: 0.0090

;
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_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            3626
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.825
_exptl_absorpt_correction_T_max  0.7545
_exptl_absorpt_correction_T_min  0.1378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.557
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0550P)^2^+39.8303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                804
_reflns_number_total             970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm701995d-file003.cif
_cod_data_source_block           lw2-189-4a-new_InSb2Se4Br
_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        875.2(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4001461