#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:51:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179993 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028764.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_7028764
loop_
_publ_author_name
'Li, Ming'
'Li, R. K.'
_publ_section_title
;
 Two new bismuth thiourea bromides: crystal structure, growth, and
 characterization.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2577
_journal_page_last               2580
_journal_paper_doi               10.1039/c3dt52953c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C6 H30 Bi Br9 N12 S6'
_chemical_formula_weight         1390.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.748(17)
_cell_length_b                   12.748(17)
_cell_length_c                   40.45(11)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.178
_cell_measurement_theta_min      2.102
_cell_volume                     5693(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            10308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    14.472
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2391
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00142(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0383P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                956
_reflns_number_total             1416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52953c.txt
_cod_data_source_block           bbr2c
_cod_original_cell_volume        5692(22)
_cod_database_code               7028764
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Bi1 Bi 0.6667 0.3333 0.3333 0.0368(2) Uani 1 6 d S T P
Br1 Br 0.66012(5) 0.14538(5) 0.29308(2) 0.0586(3) Uani 1 1 d . . .
Br2 Br 1.0000 0.0000 0.2500 0.0576(4) Uani 1 6 d S T P
Br3 Br 0.3333 -0.3333 0.31201(4) 0.0779(4) Uani 1 3 d S T P
S1 S 0.68523(19) -0.11750(16) 0.28840(5) 0.0564(5) Uani 1 1 d . . .
C1 C 0.6821(6) -0.2550(6) 0.29196(14) 0.0479(15) Uani 1 1 d . . .
N1 N 0.5802(6) -0.3564(5) 0.29268(15) 0.0784(18) Uani 1 1 d . . .
H1A H 0.5799 -0.4238 0.2944 0.094 Uiso 1 1 calc R U .
H1B H 0.5129 -0.3562 0.2914 0.094 Uiso 1 1 calc R U .
N2 N 0.7865(5) -0.2512(5) 0.29383(14) 0.0718(17) Uani 1 1 d . . .
H2A H 0.7888 -0.3172 0.2956 0.086 Uiso 1 1 calc R U .
H2B H 0.8527 -0.1826 0.2933 0.086 Uiso 1 1 calc R U .
H5 H 0.608(6) -0.146(6) 0.2915(16) 0.06(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Br1 Bi1 Br1 90.87(12) 31_655 32
Br1 Bi1 Br1 90.87(12) 31_655 33_545
Br1 Bi1 Br1 90.87(12) 32 33_545
Br1 Bi1 Br1 89.13(12) 31_655 2_655
Br1 Bi1 Br1 180.0 32 2_655
Br1 Bi1 Br1 89.13(12) 33_545 2_655
Br1 Bi1 Br1 89.13(12) 31_655 3_665
Br1 Bi1 Br1 89.13(12) 32 3_665
Br1 Bi1 Br1 180.0 33_545 3_665
Br1 Bi1 Br1 90.87(12) 2_655 3_665
Br1 Bi1 Br1 180.0 31_655 .
Br1 Bi1 Br1 89.13(12) 32 .
Br1 Bi1 Br1 89.13(12) 33_545 .
Br1 Bi1 Br1 90.86(12) 2_655 .
Br1 Bi1 Br1 90.86(12) 3_665 .
N1 C1 N2 121.9(6) . .
N1 C1 S1 120.9(5) . .
N2 C1 S1 117.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Br1 2.863(4) 31_655
Bi1 Br1 2.863(4) 32
Bi1 Br1 2.863(4) 33_545
Bi1 Br1 2.863(4) 2_655
Bi1 Br1 2.863(4) 3_665
Bi1 Br1 2.863(4) .
S1 C1 1.739(7) .
C1 N1 1.296(8) .
C1 N2 1.309(7) .
