#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001496.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_4001496
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 I Se2'
_chemical_formula_sum            'Bi Cd I Se2'
_chemical_formula_weight         606.20
_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                 90.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.659(3)
_cell_length_b                   4.1920(8)
_cell_length_c                   10.193(2)
_cell_measurement_reflns_used    2100
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.9823
_cell_volume                     583.6(2)
_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: 600
               Slice: -90.0000 - 90.0000
         Image width: 0.3000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 27.1800
              2theta: -0.4365
scan:
    Number of images: 200
               Slice: -30.0000 - 30.0000
         Image width: 0.3000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 27.1800
              2theta: -0.4365

;
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2842
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    51.36
_exptl_absorpt_correction_T_max  0.3720
_exptl_absorpt_correction_T_min  0.0319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.90
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0251
_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)+(0.0252P)²+6.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                650
_reflns_number_total             678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0522230si20051006_033637.cif
_cod_data_source_block           CdBiSe2I_LW2-49b-new
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4001496
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
Bi Bi 0.28679(3) 1.0000 0.68714(4) 0.02021(16) Uani 1 2 d S
Cd1 Cd 0.5000 0.5000 0.5000 0.0245(3) Uani 1 4 d S
Cd2 Cd 0.5000 0.5000 1.0000 0.0231(3) Uani 1 4 d S
I I 0.36088(5) 0.0000 1.07660(7) 0.0200(2) Uani 1 2 d S
Se1 Se 0.42128(8) 0.5000 0.74165(10) 0.0158(2) Uani 1 2 d S
Se2 Se 0.35803(7) 1.0000 0.44202(10) 0.0138(2) 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 0.0213(2) 0.0210(2) 0.0186(2) 0.000 0.00611(16) 0.000
Cd1 0.0222(6) 0.0239(6) 0.0278(7) 0.000 0.0098(5) 0.000
Cd2 0.0240(6) 0.0171(6) 0.0282(7) 0.000 0.0020(5) 0.000
I 0.0201(4) 0.0166(4) 0.0234(4) 0.000 0.0059(3) 0.000
Se1 0.0180(5) 0.0145(5) 0.0146(5) 0.000 -0.0032(4) 0.000
Se2 0.0139(5) 0.0138(5) 0.0137(5) 0.000 0.0006(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 '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'
I I -0.4742 1.8119 '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
Se2 Bi Se1 86.54(3) . 1_565
Se2 Bi Se1 86.54(3) . .
Se1 Bi Se1 95.29(4) 1_565 .
Se2 Bi Se2 81.15(3) . 7_566
Se1 Bi Se2 166.52(3) 1_565 7_566
Se1 Bi Se2 89.47(3) . 7_566
Se2 Bi Se2 81.15(3) . 7_576
Se1 Bi Se2 89.47(3) 1_565 7_576
Se1 Bi Se2 166.52(3) . 7_576
Se2 Bi Se2 83.24(3) 7_566 7_576
Se1 Cd1 Se1 180.0 5_666 .
Se1 Cd1 Se2 84.95(3) 5_666 5_676
Se1 Cd1 Se2 95.05(3) . 5_676
Se1 Cd1 Se2 95.05(3) 5_666 1_545
Se1 Cd1 Se2 84.95(3) . 1_545
Se2 Cd1 Se2 180.00(3) 5_676 1_545
Se1 Cd1 Se2 84.95(3) 5_666 5_666
Se1 Cd1 Se2 95.05(3) . 5_666
Se2 Cd1 Se2 92.16(3) 5_676 5_666
Se2 Cd1 Se2 87.84(3) 1_545 5_666
Se1 Cd1 Se2 95.05(3) 5_666 .
Se1 Cd1 Se2 84.95(3) . .
Se2 Cd1 Se2 87.84(3) 5_676 .
Se2 Cd1 Se2 92.16(3) 1_545 .
Se2 Cd1 Se2 180.000(1) 5_666 .
Se1 Cd2 Se1 180.0 . 5_667
Se1 Cd2 I 89.47(3) . 5_667
Se1 Cd2 I 90.53(3) 5_667 5_667
Se1 Cd2 I 89.47(3) . 5_657
Se1 Cd2 I 90.53(3) 5_667 5_657
I Cd2 I 90.84(3) 5_667 5_657
Se1 Cd2 I 90.53(3) . .
Se1 Cd2 I 89.47(3) 5_667 .
I Cd2 I 180.0 5_667 .
I Cd2 I 89.16(3) 5_657 .
Se1 Cd2 I 90.53(3) . 1_565
Se1 Cd2 I 89.47(3) 5_667 1_565
I Cd2 I 89.16(3) 5_667 1_565
I Cd2 I 180.00(3) 5_657 1_565
I Cd2 I 90.84(3) . 1_565
Cd2 I Cd2 90.84(3) . 1_545
Cd1 Se1 Cd2 134.23(4) . .
Cd1 Se1 Bi 94.99(3) . 1_545
Cd2 Se1 Bi 114.71(3) . 1_545
Cd1 Se1 Bi 94.99(3) . .
Cd2 Se1 Bi 114.71(3) . .
Bi Se1 Bi 95.29(4) 1_545 .
Bi Se2 Cd1 93.48(3) . 1_565
Bi Se2 Cd1 93.48(3) . .
Cd1 Se2 Cd1 92.16(3) 1_565 .
Bi Se2 Bi 98.85(3) . 7_566
Cd1 Se2 Bi 167.06(4) 1_565 7_566
Cd1 Se2 Bi 91.02(2) . 7_566
Bi Se2 Bi 98.85(3) . 7_576
Cd1 Se2 Bi 91.02(2) 1_565 7_576
Cd1 Se2 Bi 167.06(4) . 7_576
Bi Se2 Bi 83.24(3) 7_566 7_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi Se2 2.6953(13) .
Bi Se1 2.8364(9) 1_565
Bi Se1 2.8364(9) .
Bi Se2 3.1558(10) 7_566
Bi Se2 3.1558(10) 7_576
Cd1 Se1 2.7028(12) 5_666
Cd1 Se1 2.7028(12) .
Cd1 Se2 2.9099(8) 5_676
Cd1 Se2 2.9099(8) 1_545
Cd1 Se2 2.9099(8) 5_666
Cd1 Se2 2.9099(8) .
Cd2 Se1 2.8290(13) .
Cd2 Se1 2.8290(13) 5_667
Cd2 I 2.9427(7) 5_667
Cd2 I 2.9427(6) 5_657
Cd2 I 2.9427(6) .
Cd2 I 2.9427(6) 1_565
I Cd2 2.9427(6) 1_545
Se1 Bi 2.8364(9) 1_545
Se2 Cd1 2.9099(8) 1_565
Se2 Bi 3.1558(10) 7_566
Se2 Bi 3.1558(10) 7_576
