#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001495.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_4001495
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 Br Cd Se2'
_chemical_formula_sum            'Bi Br Cd Se2'
_chemical_formula_weight         559.21
_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                   10.025(2)
_cell_length_b                   4.1190(8)
_cell_length_c                   13.143(3)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.0324
_cell_volume                     542.7(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -90.0000 - 90.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 27.1416
              2theta: -0.0755
scan:
    Number of images: 120
               Slice: -30.0000 - 30.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 27.1416
              2theta: -0.0755

;
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5021
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    56.899
_exptl_absorpt_correction_T_max  0.3421
_exptl_absorpt_correction_T_min  0.0286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.111
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.0079(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0258
_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)+(0.0289P)²+9.9133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                591
_reflns_number_total             633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0522230si20051006_033637.cif
_cod_data_source_block           CdBiSe2Br_LW2-55c-new
_cod_original_cell_volume        542.71(19)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001495
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 0.19114(5) 1.2500 0.46858(4) 0.0206(2) Uani 1 2 d S
Cd Cd 0.50764(9) 0.7500 0.26520(7) 0.0224(3) Uani 1 2 d S
Se1 Se 0.24998(11) 0.7500 0.32850(9) 0.0152(3) Uani 1 2 d S
Se2 Se -0.05457(11) 1.2500 0.38523(8) 0.0147(3) Uani 1 2 d S
Br Br 0.57585(13) 0.2500 0.39591(9) 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
Bi 0.0201(3) 0.0202(3) 0.0214(3) 0.000 -0.00388(18) 0.000
Cd 0.0207(5) 0.0228(5) 0.0236(5) 0.000 0.0052(4) 0.000
Se1 0.0140(5) 0.0154(6) 0.0163(5) 0.000 0.0019(4) 0.000
Se2 0.0138(5) 0.0149(5) 0.0155(5) 0.000 0.0005(4) 0.000
Br 0.0250(6) 0.0202(6) 0.0201(6) 0.000 -0.0045(5) 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'
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'
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 85.75(3) . .
Se2 Bi Se1 85.75(3) . 1_565
Se1 Bi Se1 93.62(4) . 1_565
Se2 Bi Se2 81.36(3) . 5_586
Se1 Bi Se2 166.08(3) . 5_586
Se1 Bi Se2 90.67(3) 1_565 5_586
Se2 Bi Se2 81.36(3) . 5_576
Se1 Bi Se2 90.67(3) . 5_576
Se1 Bi Se2 166.08(3) 1_565 5_576
Se2 Bi Se2 82.24(3) 5_586 5_576
Se1 Cd Se1 170.97(4) . 6_656
Se1 Cd Br 92.57(4) . 1_565
Se1 Cd Br 93.46(4) 6_656 1_565
Se1 Cd Br 92.57(4) . .
Se1 Cd Br 93.46(4) 6_656 .
Br Cd Br 96.17(5) 1_565 .
Se1 Cd Se2 90.24(4) . 6_646
Se1 Cd Se2 83.36(4) 6_656 6_646
Br Cd Se2 175.63(5) 1_565 6_646
Br Cd Se2 87.03(3) . 6_646
Se1 Cd Se2 90.24(4) . 6_656
Se1 Cd Se2 83.36(4) 6_656 6_656
Br Cd Se2 87.03(3) 1_565 6_656
Br Cd Se2 175.63(5) . 6_656
Se2 Cd Se2 89.62(4) 6_646 6_656
Cd Se1 Cd 135.27(5) . 6_556
Cd Se1 Bi 113.49(3) . .
Cd Se1 Bi 96.23(3) 6_556 .
Cd Se1 Bi 113.49(3) . 1_545
Cd Se1 Bi 96.23(3) 6_556 1_545
Bi Se1 Bi 93.62(4) . 1_545
Bi Se2 Cd 94.58(4) . 6_556
Bi Se2 Cd 94.58(4) . 6_566
Cd Se2 Cd 89.62(4) 6_556 6_566
Bi Se2 Bi 98.64(3) . 5_586
Cd Se2 Bi 166.38(5) 6_556 5_586
Cd Se2 Bi 92.58(2) 6_566 5_586
Bi Se2 Bi 98.64(3) . 5_576
Cd Se2 Bi 92.58(2) 6_556 5_576
Cd Se2 Bi 166.38(5) 6_566 5_576
Bi Se2 Bi 82.24(3) 5_586 5_576
Cd Br Cd 96.17(5) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi Se2 2.6959(13) .
Bi Se1 2.8247(9) .
Bi Se1 2.8247(9) 1_565
Bi Se2 3.1317(10) 5_586
Bi Se2 3.1317(10) 5_576
Cd Se1 2.7138(16) .
Cd Se1 2.7237(16) 6_656
Cd Br 2.7677(11) 1_565
Cd Br 2.7677(11) .
Cd Se2 2.9223(11) 6_646
Cd Se2 2.9223(11) 6_656
Se1 Cd 2.7237(16) 6_556
Se1 Bi 2.8247(9) 1_545
Se2 Cd 2.9223(11) 6_556
Se2 Cd 2.9223(11) 6_566
Se2 Bi 3.1317(10) 5_586
Se2 Bi 3.1317(10) 5_576
Br Cd 2.7677(11) 1_545
