#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:10:18 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708517.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_7708517
loop_
_publ_author_name
'Li, Yi-Lin'
'Hu, Chun-Li'
'Chen, Jin'
'Mao, Jiang-Gao'
_publ_section_title
;
 Two Bismuth Iodate Sulfates with Enhanced Optical Anisotropy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02514G
_journal_year                    2021
_chemical_formula_sum            'Bi I O7 S'
_chemical_formula_weight         479.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-25 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.168(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4355(2)
_cell_length_b                   6.9168(2)
_cell_length_c                   8.3374(2)
_cell_measurement_reflns_used    6149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1390
_cell_measurement_theta_min      2.9180
_cell_volume                     525.17(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5685
_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         27.101
_diffrn_reflns_theta_min         3.699
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    39.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    6.070
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+4.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1132
_reflns_number_total             1159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02514g2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708517
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.69918(3) 0.14050(4) 0.97987(3) 0.01523(9) Uani 1 1 d . . . . .
I1 I 1.03055(4) 0.21033(6) 1.36951(5) 0.00850(11) Uani 1 1 d . . . . .
S1 S 0.39450(16) 0.1687(2) 0.69007(18) 0.0079(3) Uani 1 1 d . . . . .
O1 O 0.8374(5) 0.2784(7) 1.2813(6) 0.0134(10) Uani 1 1 d . . . . .
O2 O 1.1019(5) 0.4554(6) 1.3923(6) 0.0121(9) Uani 1 1 d . . . . .
O3 O 1.0062(6) 0.1749(8) 1.5755(6) 0.0216(11) Uani 1 1 d . . . . .
O4 O 0.4104(5) 0.0992(7) 0.8637(6) 0.0136(9) Uani 1 1 d . . . . .
O5 O 0.5471(5) 0.1983(7) 0.6807(6) 0.0145(10) Uani 1 1 d . . . . .
O6 O 0.3147(5) 0.3545(6) 0.6735(6) 0.0141(10) Uani 1 1 d . . . . .
O7 O 0.3131(5) 0.0311(7) 0.5660(6) 0.0176(10) Uani 1 1 d . . . . .
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'
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
_geom_angle_publ_flag
O2 Bi1 O6 72.79(16) 2_747 2_646 ?
O2 Bi1 O1 85.73(16) 2_747 4_565 ?
O6 Bi1 O1 77.65(16) 2_646 4_565 ?
O2 Bi1 O4 77.68(16) 2_747 3_657 ?
O6 Bi1 O4 75.66(16) 2_646 3_657 ?
O1 Bi1 O4 151.74(16) 4_565 3_657 ?
O2 Bi1 O5 136.21(16) 2_747 . ?
O6 Bi1 O5 70.31(16) 2_646 . ?
O1 Bi1 O5 64.14(14) 4_565 . ?
O4 Bi1 O5 114.17(15) 3_657 . ?
O2 Bi1 O4 138.27(16) 2_747 . ?
O6 Bi1 O4 78.71(15) 2_646 . ?
O1 Bi1 O4 117.34(14) 4_565 . ?
O4 Bi1 O4 66.00(17) 3_657 . ?
O5 Bi1 O4 53.32(14) . . ?
O2 Bi1 O1 67.96(15) 2_747 . ?
O6 Bi1 O1 139.07(15) 2_646 . ?
O1 Bi1 O1 109.88(14) 4_565 . ?
O4 Bi1 O1 85.01(15) 3_657 . ?
O5 Bi1 O1 150.07(15) . . ?
O4 Bi1 O1 125.45(13) . . ?
O2 Bi1 O5 116.32(16) 2_747 4_566 ?
O6 Bi1 O5 136.16(15) 2_646 4_566 ?
O1 Bi1 O5 142.32(16) 4_565 4_566 ?
O4 Bi1 O5 65.92(15) 3_657 4_566 ?
O5 Bi1 O5 106.54(14) . 4_566 ?
O4 Bi1 O5 67.16(14) . 4_566 ?
O1 Bi1 O5 58.83(13) . 4_566 ?
O2 Bi1 O7 128.19(15) 2_747 2_656 ?
O6 Bi1 O7 140.04(16) 2_646 2_656 ?
O1 Bi1 O7 71.68(15) 4_565 2_656 ?
O4 Bi1 O7 136.34(15) 3_657 2_656 ?
O5 Bi1 O7 73.52(15) . 2_656 ?
O4 Bi1 O7 93.07(14) . 2_656 ?
O1 Bi1 O7 76.82(15) . 2_656 ?
O5 Bi1 O7 70.71(15) 4_566 2_656 ?
O3 I1 O2 99.4(2) . . ?
O3 I1 O1 93.2(2) . . ?
O2 I1 O1 96.0(2) . . ?
O7 S1 O5 113.0(3) . . ?
O7 S1 O6 109.8(3) . . ?
O5 S1 O6 110.8(3) . . ?
O7 S1 O4 112.0(3) . . ?
O5 S1 O4 104.1(3) . . ?
O6 S1 O4 106.9(3) . . ?
I1 O1 Bi1 116.1(2) . 4_566 ?
I1 O1 Bi1 118.1(2) . . ?
Bi1 O1 Bi1 120.29(17) 4_566 . ?
I1 O2 Bi1 143.8(2) . 2_757 ?
S1 O4 Bi1 140.3(3) . 3_657 ?
S1 O4 Bi1 98.7(2) . . ?
Bi1 O4 Bi1 114.00(17) 3_657 . ?
S1 O5 Bi1 103.4(2) . . ?
S1 O5 Bi1 140.4(3) . 4_565 ?
Bi1 O5 Bi1 114.40(17) . 4_565 ?
S1 O6 Bi1 137.8(3) . 2_656 ?
S1 O7 Bi1 137.5(3) . 2_646 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O2 2.291(4) 2_747 ?
Bi1 O6 2.340(5) 2_646 ?
Bi1 O1 2.426(5) 4_565 ?
Bi1 O4 2.495(5) 3_657 ?
Bi1 O5 2.563(5) . ?
Bi1 O4 2.657(5) . ?
Bi1 O1 2.686(5) . ?
Bi1 O5 2.713(5) 4_566 ?
Bi1 O7 2.727(5) 2_656 ?
I1 O3 1.808(5) . ?
I1 O2 1.816(4) . ?
I1 O1 1.839(4) . ?
S1 O7 1.467(5) . ?
S1 O5 1.477(5) . ?
S1 O6 1.477(5) . ?
S1 O4 1.495(5) . ?
O1 Bi1 2.426(4) 4_566 ?
O2 Bi1 2.291(4) 2_757 ?
O4 Bi1 2.495(5) 3_657 ?
O5 Bi1 2.713(5) 4_565 ?
O6 Bi1 2.340(5) 2_656 ?
O7 Bi1 2.727(5) 2_646 ?
