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#$Date: 2024-09-06 03:15:31 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249057.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_7249057
loop_
_publ_author_name
'Bondarenko, Mikhail A.'
'Novikov, Alexander S.'
'Abramov, Pavel A.'
'Sokolov, Maxim N.'
'Adonin, Sergey A.'
_publ_section_title
;
 Crystalline products of bromoantimonate(iii) oxidation by Br2 in the
 presence of different cations: diversity of structural types and patterns
 of halogen bond systems
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4518
_journal_page_last               4524
_journal_paper_doi               10.1039/D4CE00207E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C18 H26 Br12 N2 Sb2'
_chemical_formula_weight         1472.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.413(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0906(14)
_cell_length_b                   7.8331(5)
_cell_length_c                   20.5614(14)
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.8960
_cell_measurement_theta_min      4.0140
_cell_volume                     3474.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.6168
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8051
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.096
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.815
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0251
_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)+(0.0228P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3314
_reflns_number_total             3916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00207e2.cif
_cod_data_source_block           BM93_a
_cod_depositor_comments
'Adding full bibliography for 7249056--7249061.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249057
_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.
;
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.309
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_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
Sb1 Sb 0.5000 0.39201(4) 0.7500 0.01227(8) Uani 1 2 d S T P . .
C1 C 0.2451(2) 0.6607(7) 0.7999(3) 0.0494(14) Uani 1 1 d . . . . .
H1A H 0.2494 0.5364 0.8033 0.074 Uiso 1 1 calc R U . . .
H1B H 0.2266 0.6924 0.7538 0.074 Uiso 1 1 calc R U . . .
H1C H 0.2184 0.7002 0.8292 0.074 Uiso 1 1 calc R U . . .
N1 N 0.39032(15) 0.8291(4) 0.90633(16) 0.0198(7) Uani 1 1 d . . . . .
Br1 Br 0.55096(2) 0.61717(5) 0.83130(2) 0.02173(10) Uani 1 1 d . . . . .
Sb2 Sb 0.2500 -0.2500 0.5000 0.01382(9) Uani 1 2 d S . P . .
C2 C 0.30690(19) 0.7412(5) 0.8202(2) 0.0252(10) Uani 1 1 d . . . . .
Br2 Br 0.40669(2) 0.38004(5) 0.80377(2) 0.02023(10) Uani 1 1 d . . . . .
Br3 Br 0.44806(2) 0.16051(5) 0.66826(2) 0.02059(10) Uani 1 1 d . . . . .
C3 C 0.3388(2) 0.8043(5) 0.7744(2) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.3215 0.7935 0.7281 0.033 Uiso 1 1 calc R U . . .
Br5 Br 0.33477(2) -0.09338(5) 0.58108(2) 0.02258(10) Uani 1 1 d . . . . .
C5 C 0.4207(2) 0.8950(5) 0.8615(2) 0.0279(10) Uani 1 1 d . . . . .
H5 H 0.4597 0.9497 0.8762 0.034 Uiso 1 1 calc R U . . .
Br4 Br 0.20607(2) 0.03552(5) 0.45229(2) 0.02395(10) Uani 1 1 d . . . . .
C4 C 0.3955(2) 0.8828(5) 0.7958(2) 0.0327(11) Uani 1 1 d . . . . .
H4 H 0.4168 0.9283 0.7642 0.039 Uiso 1 1 calc R U . . .
Br6 Br 0.31885(2) -0.25898(5) 0.41498(2) 0.02356(10) Uani 1 1 d . . . . .
C6 C 0.33529(18) 0.7542(5) 0.8865(2) 0.0206(9) Uani 1 1 d . . . . .
H6 H 0.3151 0.7086 0.9190 0.025 Uiso 1 1 calc R U . . .
C9 C 0.46987(18) 0.5488(5) 0.9897(2) 0.0219(9) Uani 1 1 d . . . . .
H9A H 0.4411 0.5124 1.0179 0.026 Uiso 1 1 calc R U . . .
H9B H 0.4505 0.5206 0.9429 0.026 Uiso 1 1 calc R U . . .
C8 C 0.47949(19) 0.7406(5) 0.9962(2) 0.0238(9) Uani 1 1 d . . . . .
H8A H 0.5002 0.7674 1.0427 0.029 Uiso 1 1 calc R U . . .
H8B H 0.5075 0.7765 0.9671 0.029 Uiso 1 1 calc R U . . .
C7 C 0.42026(19) 0.8429(5) 0.9782(2) 0.0255(10) Uani 1 1 d . . . . .
H7A H 0.3910 0.8023 1.0051 0.031 Uiso 1 1 calc R U . . .
H7B H 0.4296 0.9644 0.9894 0.031 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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'
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
Br1 Sb1 Br1 91.28(2) 2_656 . ?
Br1 Sb1 Br2 91.485(14) 2_656 . ?
Br1 Sb1 Br2 91.471(14) . . ?
Br1 Sb1 Br2 91.474(14) 2_656 2_656 ?
Br1 Sb1 Br2 91.486(14) . 2_656 ?
Br2 Sb1 Br2 175.77(2) . 2_656 ?
Br1 Sb1 Br3 179.378(15) 2_656 2_656 ?
Br1 Sb1 Br3 89.257(15) . 2_656 ?
Br2 Sb1 Br3 88.813(14) . 2_656 ?
Br2 Sb1 Br3 88.200(14) 2_656 2_656 ?
Br1 Sb1 Br3 89.257(14) 2_656 . ?
Br1 Sb1 Br3 179.378(15) . . ?
Br2 Sb1 Br3 88.201(14) . . ?
Br2 Sb1 Br3 88.813(14) 2_656 . ?
Br3 Sb1 Br3 90.21(2) 2_656 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 N1 C5 120.8(4) . . ?
C6 N1 C7 121.2(3) . . ?
C5 N1 C7 117.9(3) . . ?
Br5 Sb2 Br5 180.0 . 7_546 ?
Br5 Sb2 Br4 90.299(15) . 7_546 ?
Br5 Sb2 Br4 89.701(14) 7_546 7_546 ?
Br5 Sb2 Br4 89.700(15) . . ?
Br5 Sb2 Br4 90.299(14) 7_546 . ?
Br4 Sb2 Br4 180.0 7_546 . ?
Br5 Sb2 Br6 89.946(13) . . ?
Br5 Sb2 Br6 90.055(14) 7_546 . ?
Br4 Sb2 Br6 90.331(13) 7_546 . ?
Br4 Sb2 Br6 89.666(13) . . ?
Br5 Sb2 Br6 90.056(14) . 7_546 ?
Br5 Sb2 Br6 89.944(14) 7_546 7_546 ?
Br4 Sb2 Br6 89.670(13) 7_546 7_546 ?
Br4 Sb2 Br6 90.332(13) . 7_546 ?
Br6 Sb2 Br6 180.0 . 7_546 ?
C6 C2 C3 117.2(4) . . ?
C6 C2 C1 120.5(4) . . ?
C3 C2 C1 122.3(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C5 N1 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
N1 C5 H5 120.2 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C6 C2 121.9(3) . . ?
N1 C6 H6 119.1 . . ?
C2 C6 H6 119.1 . . ?
C9 C9 C8 112.1(4) 5_667 . ?
C9 C9 H9A 109.2 5_667 . ?
C8 C9 H9A 109.2 . . ?
C9 C9 H9B 109.2 5_667 . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C7 C8 C9 113.9(3) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C7 C8 112.5(3) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
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
Sb1 Br1 2.5226(5) 2_656 ?
Sb1 Br1 2.5226(5) . ?
Sb1 Br2 2.5417(4) . ?
Sb1 Br2 2.5417(4) 2_656 ?
Sb1 Br3 2.5692(5) 2_656 ?
Sb1 Br3 2.5692(5) . ?
C1 C2 1.480(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C6 1.332(5) . ?
N1 C5 1.355(5) . ?
N1 C7 1.487(5) . ?
Sb2 Br5 2.5394(4) . ?
Sb2 Br5 2.5394(4) 7_546 ?
Sb2 Br4 2.5488(4) 7_546 ?
Sb2 Br4 2.5488(4) . ?
Sb2 Br6 2.5530(4) . ?
Sb2 Br6 2.5530(4) 7_546 ?
C2 C6 1.376(6) . ?
C2 C3 1.382(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C5 C4 1.349(6) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C9 C9 1.514(8) 5_667 ?
C9 C8 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C7 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
