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)
Wang, Lei; Hung, Yi-Chung; Hwu, Shiou-Jyh; Koo, Hyun-Joo; Whangbo, M.-H.; Chemistry of Materials 18 (2006) 1219–; doi:10.1021/cm0522230

data_4001493
_publ_section_title
;
 Synthesis, Structure, and Properties of a New Family of Mixed-Framework
 Chalcohalide Semiconductors:&#x00A0; 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