#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/00/1520006.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_1520006
loop_
_publ_author_name
'Meng, Sha'
'Zhang, Xian'
'Zhang, Ganghua'
'Wang, Yaoming'
'Zhang, Hui'
'Huang, Fuqiang'
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoelectric Properties of a New
 Layered Bismuth Oxysulfide.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5768
_journal_page_last               5773
_journal_paper_doi               10.1021/acs.inorgchem.5b00436
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Bi9 O7.5 S6'
_chemical_formula_weight         2193.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   ,
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.0685(7)
_cell_length_b                   4.0685(7)
_cell_length_c                   31.029(5)
_cell_measurement_temperature    293(2)
_cell_volume                     444.80(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            1886
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    89.397
_exptl_absorpt_correction_T_max  0.068
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             903
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.931
_refine_diff_density_min         -3.076
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       0.00162(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    ,
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         164
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0220
_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)+(0.0245P)²+36.4609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                159
_reflns_number_total             164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00436_si_002.cif
_cod_data_source_block           BiOS-MS
_cod_depositor_comments          'Adding full bibliography for 1520006.cif.'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1520006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-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+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-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+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
Bi1 Bi 0.6667 0.3333 0.3333 0.0126(3) Uani 1 12 d S
Bi2 Bi 0.0000 1.0000 0.20945(2) 0.0150(3) Uani 1 6 d S
O1 O 0.0000 1.0000 0.1398(6) 0.064(6) Uani 1 6 d S
S1 S 1.0000 0.0000 0.38447(15) 0.0146(9) Uani 1 6 d S
O2 O 0.3333 0.6667 0.1667 0.067(10) Uani 0.50 12 d SPU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
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
S1 Bi1 S1 91.72(11) . 1_565
S1 Bi1 S1 91.72(11) . 1_455
S1 Bi1 S1 91.72(11) 1_565 1_455
S1 Bi1 S1 180.0 . 31_655
S1 Bi1 S1 88.28(11) 1_565 31_655
S1 Bi1 S1 88.28(11) 1_455 31_655
S1 Bi1 S1 88.28(11) . 31_645
S1 Bi1 S1 180.0 1_565 31_645
S1 Bi1 S1 88.28(11) 1_455 31_645
S1 Bi1 S1 91.72(11) 31_655 31_645
S1 Bi1 S1 88.28(11) . 31_755
S1 Bi1 S1 88.28(11) 1_565 31_755
S1 Bi1 S1 180.0 1_455 31_755
S1 Bi1 S1 91.72(11) 31_655 31_755
S1 Bi1 S1 91.71(11) 31_645 31_755
O1 Bi2 O1 78.1(5) . 25_465
O1 Bi2 O1 78.1(5) . 25_575
O1 Bi2 O1 115.9(3) 25_465 25_575
O1 Bi2 O1 78.1(5) . 25_475
O1 Bi2 O1 115.9(3) 25_465 25_475
O1 Bi2 O1 115.9(3) 25_575 25_475
O1 Bi2 O2 60.544(13) . .
O1 Bi2 O2 58.2(2) 25_465 .
O1 Bi2 O2 58.2(2) 25_575 .
O1 Bi2 O2 138.6(5) 25_475 .
O1 Bi2 O2 60.544(13) . 1_455
O1 Bi2 O2 58.2(2) 25_465 1_455
O1 Bi2 O2 138.6(5) 25_575 1_455
O1 Bi2 O2 58.2(2) 25_475 1_455
O2 Bi2 O2 97.895(17) . 1_455
O1 Bi2 O2 60.544(13) . 1_565
O1 Bi2 O2 138.6(5) 25_465 1_565
O1 Bi2 O2 58.2(2) 25_575 1_565
O1 Bi2 O2 58.2(2) 25_475 1_565
O2 Bi2 O2 97.895(17) . 1_565
O2 Bi2 O2 97.895(17) 1_455 1_565
O1 Bi2 Bi2 41.497(15) . 25_465
O1 Bi2 Bi2 36.6(4) 25_465 25_465
O1 Bi2 Bi2 99.8(4) 25_575 25_465
O1 Bi2 Bi2 99.8(4) 25_475 25_465
O2 Bi2 Bi2 48.942(9) . 25_465
O2 Bi2 Bi2 48.942(9) 1_455 25_465
O2 Bi2 Bi2 102.05(3) 1_565 25_465
O1 Bi2 Bi2 41.497(15) . 25_575
O1 Bi2 Bi2 99.8(4) 25_465 25_575
O1 Bi2 Bi2 36.6(4) 25_575 25_575
O1 Bi2 Bi2 99.8(4) 25_475 25_575
O2 Bi2 Bi2 48.942(9) . 25_575
O2 Bi2 Bi2 102.05(3) 1_455 25_575
O2 Bi2 Bi2 48.942(9) 1_565 25_575
Bi2 Bi2 Bi2 70.03(2) 25_465 25_575
O1 Bi2 Bi2 41.498(15) . 25_475
O1 Bi2 Bi2 99.8(4) 25_465 25_475
O1 Bi2 Bi2 99.8(4) 25_575 25_475
O1 Bi2 Bi2 36.6(4) 25_475 25_475
O2 Bi2 Bi2 102.05(3) . 25_475
O2 Bi2 Bi2 48.942(9) 1_455 25_475
O2 Bi2 Bi2 48.942(9) 1_565 25_475
Bi2 Bi2 Bi2 70.03(2) 25_465 25_475
Bi2 Bi2 Bi2 70.03(2) 25_575 25_475
Bi2 O1 Bi2 101.9(5) . 25_465
Bi2 O1 Bi2 101.9(5) . 25_575
Bi2 O1 Bi2 115.9(3) 25_465 25_575
Bi2 O1 Bi2 101.9(5) . 25_475
Bi2 O1 Bi2 115.9(3) 25_465 25_475
Bi2 O1 Bi2 115.9(3) 25_575 25_475
Bi1 S1 Bi1 91.72(11) 1_545 .
Bi1 S1 Bi1 91.72(11) 1_545 1_655
Bi1 S1 Bi1 91.72(11) . 1_655
Bi2 O2 Bi2 97.846(17) 25_565 25_465
Bi2 O2 Bi2 97.846(17) 25_565 25_575
Bi2 O2 Bi2 97.846(17) 25_465 25_575
Bi2 O2 Bi2 180.0 25_565 .
Bi2 O2 Bi2 82.135(17) 25_465 .
Bi2 O2 Bi2 82.135(17) 25_575 .
Bi2 O2 Bi2 82.135(17) 25_565 1_655
Bi2 O2 Bi2 180.0 25_465 1_655
Bi2 O2 Bi2 82.135(17) 25_575 1_655
Bi2 O2 Bi2 97.895(17) . 1_655
Bi2 O2 Bi2 82.135(17) 25_565 1_545
Bi2 O2 Bi2 82.135(17) 25_465 1_545
Bi2 O2 Bi2 180.0 25_575 1_545
Bi2 O2 Bi2 97.895(17) . 1_545
Bi2 O2 Bi2 97.895(17) 1_655 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S1 2.835(3) .
Bi1 S1 2.835(3) 1_565
Bi1 S1 2.835(3) 1_455
Bi1 S1 2.835(3) 31_655
Bi1 S1 2.835(3) 31_645
Bi1 S1 2.835(3) 31_755
Bi2 O1 2.160(19) .
Bi2 O1 2.400(4) 25_465
Bi2 O1 2.400(4) 25_575
Bi2 O1 2.401(4) 25_475
Bi2 O2 2.6975(5) .
Bi2 O2 2.6975(5) 1_455
Bi2 O2 2.6975(5) 1_565
Bi2 Bi2 3.5451(11) 25_465
Bi2 Bi2 3.5451(11) 25_575
Bi2 Bi2 3.5451(11) 25_475
O1 Bi2 2.400(4) 25_465
O1 Bi2 2.400(4) 25_575
O1 Bi2 2.401(4) 25_475
S1 Bi1 2.835(3) 1_545
S1 Bi1 2.835(3) 1_655
O2 Bi2 2.6988(6) 25_565
O2 Bi2 2.6988(6) 25_465
O2 Bi2 2.6988(6) 25_575
O2 Bi2 2.6977(6) 1_655
O2 Bi2 2.6977(6) 1_545
