#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001491.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_4001491
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         'Cd Cl S2 Sb'
_chemical_formula_sum            'Cd Cl S2 Sb'
_chemical_formula_weight         333.72
_chemical_name_systematic
; 
 ? 
;
_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                   9.5850(19)
_cell_length_b                   3.9910(8)
_cell_length_c                   12.443(3)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.6799
_cell_volume                     475.99(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -90.0000 - 90.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 27.1619
              2theta: -0.0840
scan:
    Number of images: 120
               Slice: -30.0000 - 30.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 27.1619
              2theta: -0.0840
;
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0214
_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            4286
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_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    11.380
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.1052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0146(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   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0180P)²+1.1715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                508
_reflns_number_total             546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0522230si20051006_033637.cif
_cod_data_source_block           CdSbS2CL_LW2-83-1a-new
_cod_original_cell_volume        475.99(16)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001491
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
Sb Sb 0.68609(5) 1.2500 0.46636(3) 0.01836(16) Uani 1 2 d S
Cd Cd 1.00108(5) 0.7500 0.27053(4) 0.01892(17) Uani 1 2 d S
S2 S 0.74185(16) 0.7500 0.33195(12) 0.0139(3) Uani 1 2 d S
S1 S 0.44993(16) 1.2500 0.38898(12) 0.0142(3) Uani 1 2 d S
Cl Cl 1.07295(18) 0.2500 0.39474(13) 0.0217(3) 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
Sb 0.0156(2) 0.0207(3) 0.0188(2) 0.000 -0.00373(16) 0.000
Cd 0.0180(3) 0.0188(3) 0.0199(3) 0.000 0.00386(19) 0.000
S2 0.0131(7) 0.0143(7) 0.0143(7) 0.000 0.0010(6) 0.000
S1 0.0129(7) 0.0151(7) 0.0146(7) 0.000 -0.0007(6) 0.000
Cl 0.0275(9) 0.0187(7) 0.0190(7) 0.000 -0.0054(6) 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'
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 Sb S2 86.49(4) . .
S1 Sb S2 86.49(4) . 1_565
S2 Sb S2 97.31(5) . 1_565
S2 Cd Cl 94.47(5) . 1_565
S2 Cd Cl 94.47(5) . .
Cl Cd Cl 99.41(6) 1_565 .
S2 Cd S2 168.17(3) . 6_656
Cl Cd S2 93.17(5) 1_565 6_656
Cl Cd S2 93.17(5) . 6_656
S2 Cd S1 92.30(4) . 6_646
Cl Cd S1 171.24(5) 1_565 6_646
Cl Cd S1 85.58(4) . 6_646
S2 Cd S1 79.29(4) 6_656 6_646
S2 Cd S1 92.30(4) . 6_656
Cl Cd S1 85.58(4) 1_565 6_656
Cl Cd S1 171.24(5) . 6_656
S2 Cd S1 79.29(4) 6_656 6_656
S1 Cd S1 88.61(5) 6_646 6_656
Cd S2 Cd 133.98(6) . 6_556
Cd S2 Sb 112.16(4) . .
Cd S2 Sb 97.37(4) 6_556 .
Cd S2 Sb 112.16(4) . 1_545
Cd S2 Sb 97.37(4) 6_556 1_545
Sb S2 Sb 97.31(5) . 1_545
Sb S1 Cd 96.55(4) . 6_556
Sb S1 Cd 96.55(4) . 6_566
Cd S1 Cd 88.61(5) 6_556 6_566
Cd Cl Cd 99.41(6) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb S1 2.4598(16) .
Sb S2 2.6580(11) .
Sb S2 2.6580(11) 1_565
Cd S2 2.5996(17) .
Cd Cl 2.6163(11) 1_565
Cd Cl 2.6163(11) .
Cd S2 2.6366(17) 6_656
Cd S1 2.8569(12) 6_646
Cd S1 2.8569(12) 6_656
S2 Cd 2.6366(17) 6_556
S2 Sb 2.6580(11) 1_545
S1 Cd 2.8569(12) 6_556
S1 Cd 2.8569(12) 6_566
Cl Cd 2.6163(11) 1_545
