#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001492.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_4001492
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         'Br Cd S2 Sb'
_chemical_formula_sum            'Br Cd S2 Sb'
_chemical_formula_weight         378.18
_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_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                 91.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.938(3)
_cell_length_b                   3.9310(8)
_cell_length_c                   9.6610(19)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      3.1484
_cell_volume                     491.26(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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: 28.0022
              2theta: -0.0875
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: 28.0022
              2theta: -0.0875

;
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2284
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.617
_exptl_absorpt_correction_T_max  0.6635
_exptl_absorpt_correction_T_min  0.0681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    5.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.0101(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0254
_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)+(0.0274P)²+0.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                520
_reflns_number_total             555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0522230si20051006_033637.cif
_cod_data_source_block           CdSbS2Br_LW2-83-3a-new
_cod_original_cell_volume        491.24(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4001492
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
Sb Sb 0.28673(4) 1.0000 0.68815(4) 0.0183(2) Uani 1 2 d S
Cd1 Cd 0.5000 0.5000 1.0000 0.0191(2) Uani 1 4 d S
Cd2 Cd 0.5000 0.5000 0.5000 0.0214(2) Uani 1 4 d S
Br Br 0.36487(6) 0.0000 1.07589(7) 0.0209(2) Uani 1 2 d S
S1 S 0.35424(14) 1.0000 0.45029(16) 0.0129(4) Uani 1 2 d S
S2 S 0.41539(14) 0.5000 0.74123(17) 0.0144(4) 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 0.0192(3) 0.0190(3) 0.0169(3) 0.000 0.00592(19) 0.000
Cd1 0.0221(4) 0.0141(4) 0.0213(4) 0.000 -0.0001(3) 0.000
Cd2 0.0186(4) 0.0182(4) 0.0278(4) 0.000 0.0095(3) 0.000
Br 0.0201(4) 0.0156(4) 0.0274(4) 0.000 0.0075(3) 0.000
S1 0.0129(8) 0.0126(8) 0.0134(7) 0.000 0.0010(6) 0.000
S2 0.0152(8) 0.0133(8) 0.0146(7) 0.000 -0.0020(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'
Br Br -0.2901 2.4595 '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 86.99(5) . 1_565
S1 Sb S2 86.99(5) . .
S2 Sb S2 97.22(6) 1_565 .
S2 Cd1 S2 180.0 5_667 .
S2 Cd1 Br 89.91(3) 5_667 5_667
S2 Cd1 Br 90.09(3) . 5_667
S2 Cd1 Br 90.09(3) 5_667 .
S2 Cd1 Br 89.91(3) . .
Br Cd1 Br 180.0 5_667 .
S2 Cd1 Br 89.91(3) 5_667 5_657
S2 Cd1 Br 90.09(3) . 5_657
Br Cd1 Br 91.68(3) 5_667 5_657
Br Cd1 Br 88.32(3) . 5_657
S2 Cd1 Br 90.09(3) 5_667 1_565
S2 Cd1 Br 89.91(3) . 1_565
Br Cd1 Br 88.32(3) 5_667 1_565
Br Cd1 Br 91.68(3) . 1_565
Br Cd1 Br 180.00(3) 5_657 1_565
S2 Cd2 S2 180.000(1) 5_666 .
S2 Cd2 S1 81.81(5) 5_666 5_676
S2 Cd2 S1 98.19(5) . 5_676
S2 Cd2 S1 98.19(5) 5_666 1_545
S2 Cd2 S1 81.81(5) . 1_545
S1 Cd2 S1 180.0 5_676 1_545
S2 Cd2 S1 81.81(5) 5_666 5_666
S2 Cd2 S1 98.19(5) . 5_666
S1 Cd2 S1 90.84(6) 5_676 5_666
S1 Cd2 S1 89.16(6) 1_545 5_666
S2 Cd2 S1 98.19(5) 5_666 .
S2 Cd2 S1 81.81(5) . .
S1 Cd2 S1 89.16(6) 5_676 .
S1 Cd2 S1 90.84(6) 1_545 .
S1 Cd2 S1 180.0 5_666 .
Cd1 Br Cd1 91.68(3) 1_545 .
Sb S1 Cd2 95.20(5) . 1_565
Sb S1 Cd2 95.20(5) . .
Cd2 S1 Cd2 90.84(6) 1_565 .
Cd2 S2 Sb 95.84(5) . 1_545
Cd2 S2 Sb 95.84(5) . .
Sb S2 Sb 97.22(6) 1_545 .
Cd2 S2 Cd1 131.22(7) . .
Sb S2 Cd1 115.11(5) 1_545 .
Sb S2 Cd1 115.11(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb S1 2.4741(17) .
Sb S2 2.6199(13) 1_565
Sb S2 2.6199(13) .
Cd1 S2 2.7096(18) 5_667
Cd1 S2 2.7096(18) .
Cd1 Br 2.7398(7) 5_667
Cd1 Br 2.7398(7) .
Cd1 Br 2.7398(7) 5_657
Cd1 Br 2.7398(7) 1_565
Cd2 S2 2.5939(17) 5_666
Cd2 S2 2.5939(17) .
Cd2 S1 2.7596(13) 5_676
Cd2 S1 2.7596(13) 1_545
Cd2 S1 2.7596(13) 5_666
Cd2 S1 2.7596(13) .
Br Cd1 2.7398(7) 1_545
S1 Cd2 2.7596(13) 1_565
S2 Sb 2.6199(13) 1_545
