#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001493.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_4001493
loop_
_publ_author_name
'Wang, Lei'
'Hung, Yi-Chung'
'Hwu, Shiou-Jyh'
'Koo, Hyun-Joo'
'Whangbo, M.-H.'
_publ_section_title
;
 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)
;
_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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0104P)²+2.1345P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Bi Bi 0.30465(3) 1.2500 0.02903(2) 0.0152(2) Uani 1 2 d S
Cd Cd 0.49516(7) 0.7500 0.26490(5) 0.0168(2) Uani 1 2 d S
S1 S 0.2517(2) 0.7500 0.16981(15) 0.0125(4) Uani 1 2 d S
S2 S 0.4490(2) 0.7500 -0.11284(15) 0.0117(4) Uani 1 2 d S
Cl Cl 0.4261(3) 0.2500 0.39439(16) 0.0186(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
Bi 0.0125(3) 0.0159(3) 0.0171(3) 0.000 -0.00268(10) 0.000
Cd 0.0128(4) 0.0185(4) 0.0192(4) 0.000 -0.0040(2) 0.000
S1 0.0076(11) 0.0130(10) 0.0168(9) 0.000 0.0013(7) 0.000
S2 0.0087(10) 0.0124(10) 0.0141(9) 0.000 0.0012(7) 0.000
Cl 0.0198(11) 0.0185(11) 0.0177(9) 0.000 0.0038(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'
Cl Cl 0.1484 0.1585 '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'
Bi Bi -4.1077 10.2566 '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
S2 Bi S1 84.49(5) 5_675 1_565
S2 Bi S1 84.49(5) 5_675 .
S1 Bi S1 94.44(6) 1_565 .
S2 Bi S2 79.82(5) 5_675 1_565
S1 Bi S2 89.28(4) 1_565 1_565
S1 Bi S2 163.45(6) . 1_565
S2 Bi S2 79.82(5) 5_675 .
S1 Bi S2 163.45(6) 1_565 .
S1 Bi S2 89.28(4) . .
S2 Bi S2 82.83(5) 1_565 .
S1 Cd S1 171.32(4) 6_656 .
S1 Cd Cl 92.37(6) 6_656 1_565
S1 Cd Cl 93.37(6) . 1_565
S1 Cd Cl 92.37(6) 6_656 .
S1 Cd Cl 93.37(6) . .
Cl Cd Cl 97.10(7) 1_565 .
S1 Cd S2 92.04(5) 6_656 5_665
S1 Cd S2 81.86(5) . 5_665
Cl Cd S2 174.36(6) 1_565 5_665
Cl Cd S2 86.22(4) . 5_665
S1 Cd S2 92.04(5) 6_656 5_675
S1 Cd S2 81.86(5) . 5_675
Cl Cd S2 86.22(4) 1_565 5_675
Cl Cd S2 174.36(6) . 5_675
S2 Cd S2 90.13(6) 5_665 5_675
Cd S1 Cd 134.31(8) 6_556 .
Cd S1 Bi 112.61(6) 6_556 1_545
Cd S1 Bi 97.59(6) . 1_545
Cd S1 Bi 112.61(6) 6_556 .
Cd S1 Bi 97.59(6) . .
Bi S1 Bi 94.44(6) 1_545 .
Bi S2 Cd 95.98(6) 5_675 5_665
Bi S2 Cd 95.98(6) 5_675 5_675
Cd S2 Cd 90.13(6) 5_665 5_675
Bi S2 Bi 100.18(5) 5_675 .
Cd S2 Bi 163.54(8) 5_665 .
Cd S2 Bi 91.29(2) 5_675 .
Bi S2 Bi 100.18(5) 5_675 1_545
Cd S2 Bi 91.29(2) 5_665 1_545
Cd S2 Bi 163.54(8) 5_675 1_545
Bi S2 Bi 82.83(5) . 1_545
Cd Cl Cd 97.10(7) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi S2 2.575(2) 5_675
Bi S1 2.7045(13) 1_565
Bi S1 2.7045(13) .
Bi S2 3.0006(15) 1_565
Bi S2 3.0006(15) .
Cd S1 2.581(2) 6_656
Cd S1 2.611(2) .
Cd Cl 2.6483(14) 1_565
Cd Cl 2.6483(14) .
Cd S2 2.8041(14) 5_665
Cd S2 2.8041(14) 5_675
S1 Cd 2.581(2) 6_556
S1 Bi 2.7045(13) 1_545
S2 Bi 2.575(2) 5_675
S2 Cd 2.8041(14) 5_665
S2 Cd 2.8041(14) 5_675
S2 Bi 3.0006(15) 1_545
Cl Cd 2.6483(14) 1_545
