#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:15:14 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128389.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_7128389
loop_
_publ_author_name
'Zhou, Jiazheng'
'Chu, Yu'
'Li, Junjie'
'Pan, Shilie'
_publ_section_title
;
 Ba₂BS₃Cl and
 Ba₅B₂S₈Cl₂: first
 alkaline-earth metal thioborate halides with [BS₃] units.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6440
_journal_page_last               6443
_journal_paper_doi               10.1039/d1cc01510a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.25(Ba8 B4 S12 Cl4)'
_chemical_formula_sum            'B Ba2 Cl S3'
_chemical_formula_weight         417.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   none
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.617(2)
_cell_length_b                   8.999(3)
_cell_length_c                   9.323(3)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.218
_cell_measurement_theta_min      3.937
_cell_volume                     722.9(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    11.939
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.6640. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.832
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_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)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                781
_reflns_number_total             876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01510a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7128388--7128389.cif.'
_cod_original_cell_volume        723.0(3)
_cod_original_formula_sum        'Ba2 B S3 Cl'
_cod_database_code               7128389
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed U12: Ba1(0)
 Fixed U13: Ba2(0) Ba1(0) Cl1(0) S2(0) B1(0)
 Fixed U23: Ba2(0) Cl1(0) S2(0) B1(0)
 Fixed Y: Ba1(0.25)
 Fixed Z: Ba2(0.75) Ba1(0.5) Cl1(0.75) S2(0.75) B1(0.75)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, 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_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
Ba2 Ba 0.60463(4) 0.38173(4) 0.750000 0.01626(12) Uani 1 2 d S T P . .
Ba1 Ba 0.07146(5) 0.250000 0.500000 0.01885(12) Uani 1 2 d S T P . .
Cl1 Cl 0.31343(18) 0.20553(16) 0.750000 0.0231(3) Uani 1 2 d S T P . .
S1 S 0.29070(15) 0.57065(14) 0.91807(11) 0.0251(3) Uani 1 1 d . . . . .
S2 S -0.01158(17) 0.47834(17) 0.750000 0.0185(3) Uani 1 2 d S T P . .
B1 B 0.1925(8) 0.5366(7) 0.750000 0.0143(14) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Ba1 Ba2 Ba1 58.129(19) 6_657 1_655 ?
Cl1 Ba2 Ba1 92.45(3) 3_656 6_657 ?
Cl1 Ba2 Ba1 125.22(3) . 6_657 ?
Cl1 Ba2 Ba1 92.45(3) 3_656 1_655 ?
Cl1 Ba2 Ba1 125.22(3) . 1_655 ?
Cl1 Ba2 Cl1 135.91(4) . 3_656 ?
Cl1 Ba2 S1 77.29(4) . 3_646 ?
Cl1 Ba2 S1 78.85(2) 3_656 2_664 ?
Cl1 Ba2 S1 73.42(4) 3_656 6_557 ?
Cl1 Ba2 S1 138.82(3) 3_656 3_646 ?
Cl1 Ba2 S1 107.75(2) . 2_664 ?
Cl1 Ba2 S1 67.21(4) . . ?
Cl1 Ba2 S1 138.82(3) 3_656 8_655 ?
Cl1 Ba2 S1 107.75(2) . 5_667 ?
Cl1 Ba2 S1 78.85(2) 3_656 5_667 ?
Cl1 Ba2 S1 73.42(4) 3_656 . ?
Cl1 Ba2 S1 67.21(4) . 6_557 ?
Cl1 Ba2 S1 77.29(4) . 8_655 ?
Cl1 Ba2 S2 162.44(4) . 1_655 ?
Cl1 Ba2 S2 61.65(4) 3_656 1_655 ?
S1 Ba2 Ba1 165.77(2) 6_557 6_657 ?
S1 Ba2 Ba1 105.21(3) 5_667 1_655 ?
S1 Ba2 Ba1 78.11(2) 8_655 1_655 ?
S1 Ba2 Ba1 122.78(2) . 6_657 ?
S1 Ba2 Ba1 48.52(2) 5_667 6_657 ?
S1 Ba2 Ba1 48.48(2) 3_646 1_655 ?
S1 Ba2 Ba1 105.21(3) 2_664 6_657 ?
S1 Ba2 Ba1 165.77(2) . 1_655 ?
S1 Ba2 Ba1 122.78(2) 6_557 1_655 ?
S1 Ba2 Ba1 48.48(2) 8_655 6_657 ?
S1 Ba2 Ba1 78.11(2) 3_646 6_657 ?
S1 Ba2 Ba1 48.52(2) 2_664 1_655 ?
S1 Ba2 S1 144.50(3) 3_646 . ?
S1 Ba2 S1 124.54(3) 2_664 . ?
S1 Ba2 S1 65.68(4) 2_664 3_646 ?
S1 Ba2 S1 118.89(3) 2_664 8_655 ?
S1 Ba2 S1 56.10(4) 3_646 8_655 ?
S1 Ba2 S1 124.54(2) 5_667 6_557 ?
S1 Ba2 S1 74.27(4) 2_664 6_557 ?
S1 Ba2 S1 113.58(3) 3_646 6_557 ?
S1 Ba2 S1 74.27(4) 5_667 . ?
S1 Ba2 S1 52.25(4) 6_557 . ?
S1 Ba2 S1 144.23(5) 5_667 2_664 ?
S1 Ba2 S1 65.68(4) 5_667 8_655 ?
S1 Ba2 S1 144.50(3) 8_655 6_557 ?
S1 Ba2 S1 113.58(3) 8_655 . ?
S1 Ba2 S1 118.89(3) 5_667 3_646 ?
S1 Ba2 S2 87.24(3) 8_655 1_655 ?
S1 Ba2 S2 72.44(2) 5_667 1_655 ?
S1 Ba2 S2 72.44(2) 2_664 1_655 ?
S1 Ba2 S2 87.24(3) 3_646 1_655 ?
S2 Ba2 Ba1 41.58(2) 1_655 6_657 ?
S2 Ba2 Ba1 41.58(2) 1_655 1_655 ?
S2 Ba2 S1 127.86(3) 1_655 . ?
S2 Ba2 S1 127.86(3) 1_655 6_557 ?
Ba1 Ba1 Ba1 180.0 6_557 6_556 ?
Cl1 Ba1 Ba1 42.33(2) 7_565 6_556 ?
Cl1 Ba1 Ba1 42.33(2) . 6_557 ?
Cl1 Ba1 Ba1 137.67(2) . 6_556 ?
Cl1 Ba1 Ba1 137.67(2) 7_565 6_557 ?
Cl1 Ba1 Cl1 97.20(5) . 7_565 ?
Cl1 Ba1 S1 111.10(3) . 3_546 ?
Cl1 Ba1 S1 65.81(4) . 6_557 ?
Cl1 Ba1 S1 72.69(3) . 7_565 ?
Cl1 Ba1 S1 142.00(3) . 2_564 ?
Cl1 Ba1 S1 111.10(3) 7_565 2_564 ?
Cl1 Ba1 S1 142.00(3) 7_565 3_546 ?
Cl1 Ba1 S1 72.69(3) 7_565 6_557 ?
Cl1 Ba1 S1 65.81(4) 7_565 7_565 ?
Cl1 Ba1 S2 60.31(4) 7_565 5_566 ?
Cl1 Ba1 S2 71.93(4) 7_565 7_565 ?
Cl1 Ba1 S2 60.31(4) . 3_546 ?
Cl1 Ba1 S2 127.37(4) . 7_565 ?
Cl1 Ba1 S2 134.03(4) . 5_566 ?
Cl1 Ba1 S2 134.03(4) 7_565 3_546 ?
Cl1 Ba1 S2 127.37(4) 7_565 . ?
Cl1 Ba1 S2 71.93(4) . . ?
S1 Ba1 Ba1 77.513(18) 6_557 6_557 ?
S1 Ba1 Ba1 102.488(18) 6_557 6_556 ?
S1 Ba1 Ba1 102.488(18) 7_565 6_557 ?
S1 Ba1 Ba1 77.734(17) 2_564 6_556 ?
S1 Ba1 Ba1 102.265(17) 2_564 6_557 ?
S1 Ba1 Ba1 77.734(17) 3_546 6_557 ?
S1 Ba1 Ba1 77.513(18) 7_565 6_556 ?
S1 Ba1 Ba1 102.265(17) 3_546 6_556 ?
S1 Ba1 S1 115.34(5) 6_557 7_565 ?
S1 Ba1 S1 141.71(3) 6_557 3_546 ?
S1 Ba1 S1 98.25(3) 7_565 3_546 ?
S1 Ba1 S1 141.71(3) 7_565 2_564 ?
S1 Ba1 S1 59.55(4) 3_546 2_564 ?
S1 Ba1 S1 98.25(3) 6_557 2_564 ?
S2 Ba1 Ba1 43.03(2) 7_565 6_556 ?
S2 Ba1 Ba1 133.01(2) 5_566 6_557 ?
S2 Ba1 Ba1 136.97(2) 7_565 6_557 ?
S2 Ba1 Ba1 136.97(2) . 6_556 ?
S2 Ba1 Ba1 133.01(2) 3_546 6_556 ?
S2 Ba1 Ba1 46.99(2) 5_566 6_556 ?
S2 Ba1 Ba1 46.99(2) 3_546 6_557 ?
S2 Ba1 Ba1 43.03(2) . 6_557 ?
S2 Ba1 S1 53.33(3) 5_566 2_564 ?
S2 Ba1 S1 109.57(3) 5_566 3_546 ?
S2 Ba1 S1 143.56(3) 7_565 6_557 ?
S2 Ba1 S1 86.51(4) 7_565 2_564 ?
S2 Ba1 S1 70.81(3) . 2_564 ?
S2 Ba1 S1 70.80(3) 7_565 3_546 ?
S2 Ba1 S1 121.18(3) 5_566 7_565 ?
S2 Ba1 S1 53.33(3) 3_546 3_546 ?
S2 Ba1 S1 69.14(3) 3_546 7_565 ?
S2 Ba1 S1 143.56(3) . 7_565 ?
S2 Ba1 S1 55.64(3) . 6_557 ?
S2 Ba1 S1 109.57(3) 3_546 2_564 ?
S2 Ba1 S1 121.18(3) 3_546 6_557 ?
S2 Ba1 S1 69.14(3) 5_566 6_557 ?
S2 Ba1 S1 86.51(4) . 3_546 ?
S2 Ba1 S1 55.64(3) 7_565 7_565 ?
S2 Ba1 S2 90.21(2) . 5_566 ?
S2 Ba1 S2 162.63(5) 3_546 5_566 ?
S2 Ba1 S2 154.06(6) . 7_565 ?
S2 Ba1 S2 85.90(2) 7_565 5_566 ?
S2 Ba1 S2 85.90(2) . 3_546 ?
S2 Ba1 S2 90.21(2) 7_565 3_546 ?
Ba2 Cl1 Ba2 108.67(5) . 3_646 ?
Ba2 Cl1 Ba1 119.42(3) . 6_557 ?
Ba2 Cl1 Ba1 106.21(4) 3_646 . ?
Ba2 Cl1 Ba1 119.42(3) . . ?
Ba2 Cl1 Ba1 106.21(4) 3_646 6_557 ?
Ba1 Cl1 Ba1 95.34(5) . 6_557 ?
Ba2 S1 Ba2 89.34(3) 3_656 . ?
Ba2 S1 Ba2 105.17(3) 5_667 3_656 ?
Ba2 S1 Ba2 105.73(4) 5_667 . ?
Ba2 S1 Ba1 165.42(3) . 2_565 ?
Ba2 S1 Ba1 88.82(3) 5_667 2_565 ?
Ba2 S1 Ba1 158.84(4) 3_656 6_557 ?
Ba2 S1 Ba1 92.88(3) 5_667 6_557 ?
Ba2 S1 Ba1 87.58(3) 3_656 2_565 ?
Ba1 S1 Ba2 96.40(4) 6_557 . ?
Ba1 S1 Ba1 81.75(3) 6_557 2_565 ?
B1 S1 Ba2 82.0(2) . 3_656 ?
B1 S1 Ba2 167.8(2) . 5_667 ?
B1 S1 Ba2 83.9(2) . . ?
B1 S1 Ba1 78.4(2) . 6_557 ?
B1 S1 Ba1 81.6(2) . 2_565 ?
Ba1 S2 Ba2 93.05(4) 6_557 1_455 ?
Ba1 S2 Ba2 92.06(3) 5_566 1_455 ?
Ba1 S2 Ba2 93.05(4) . 1_455 ?
Ba1 S2 Ba2 92.06(3) 2_565 1_455 ?
Ba1 S2 Ba1 89.79(2) . 5_566 ?
Ba1 S2 Ba1 173.51(5) 6_557 5_566 ?
Ba1 S2 Ba1 93.94(5) 6_557 . ?
Ba1 S2 Ba1 89.79(2) 6_557 2_565 ?
Ba1 S2 Ba1 86.02(4) 2_565 5_566 ?
Ba1 S2 Ba1 173.51(5) . 2_565 ?
B1 S2 Ba2 178.1(2) . 1_455 ?
B1 S2 Ba1 86.58(15) . 5_566 ?
B1 S2 Ba1 86.58(15) . 2_565 ?
B1 S2 Ba1 88.23(14) . 6_557 ?
B1 S2 Ba1 88.23(14) . . ?
S1 B1 S1 120.3(4) 6_557 . ?
S1 B1 S2 119.8(2) 6_557 . ?
S1 B1 S2 119.8(2) . . ?
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
Ba2 Ba1 4.7980(11) 6_657 ?
Ba2 Ba1 4.7980(11) 1_655 ?
Ba2 Cl1 2.9684(17) . ?
Ba2 Cl1 2.9982(17) 3_656 ?
Ba2 S1 3.5587(15) . ?
Ba2 S1 3.2518(13) 5_667 ?
Ba2 S1 3.3326(14) 3_646 ?
Ba2 S1 3.3326(14) 8_655 ?
Ba2 S1 3.5586(15) 6_557 ?
Ba2 S1 3.2518(13) 2_664 ?
Ba2 S2 3.4196(18) 1_655 ?
Ba1 Ba1 4.6617(13) 6_556 ?
Ba1 Ba1 4.6617(13) 6_557 ?
Ba1 Cl1 3.1529(13) . ?
Ba1 Cl1 3.1529(13) 7_565 ?
Ba1 S1 3.5327(14) 7_565 ?
Ba1 S1 3.5956(16) 2_564 ?
Ba1 S1 3.5327(14) 6_557 ?
Ba1 S1 3.5956(16) 3_546 ?
Ba1 S2 3.1887(12) 7_565 ?
Ba1 S2 3.1887(12) . ?
Ba1 S2 3.4170(13) 3_546 ?
Ba1 S2 3.4170(13) 5_566 ?
S1 B1 1.807(4) . ?
S2 B1 1.835(7) . ?
