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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/7/24/90/7249060.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_7249060
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            'C16 H20 Br9 N2 Sb'
_chemical_formula_weight         1081.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                69.046(3)
_cell_angle_beta                 74.269(3)
_cell_angle_gamma                80.096(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1919(2)
_cell_length_b                   8.9352(3)
_cell_length_c                   12.0590(4)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.5340
_cell_measurement_theta_min      3.6860
_cell_volume                     694.14(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      140(2)
_diffrn_detector_area_resol_mean 10.6168
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5099
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.871
_diffrn_reflns_theta_min         3.389
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29543
_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    2.587
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0338
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2542
_reflns_number_total             2987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00207e2.cif
_cod_data_source_block           BM91_a
_cod_depositor_comments
'Adding full bibliography for 7249056--7249061.cif.'
_cod_database_code               7249060
_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   0.200
_shelx_estimated_absorpt_t_max   0.309
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.0140(7) 0.0498(6) 0.4332(5) 0.0156(11) Uani 1 1 d . . . . .
H1A H 0.0089 -0.0189 0.3856 0.019 Uiso 1 1 calc R U . . .
H1B H -0.0921 0.1366 0.4221 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2061(7) 0.1225(6) 0.3868(5) 0.0188(12) Uani 1 1 d . . . . .
H2A H 0.2172 0.1807 0.4406 0.023 Uiso 1 1 calc R U . . .
H2B H 0.3124 0.0356 0.3895 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1379(7) 0.3843(6) 0.2416(5) 0.0206(12) Uani 1 1 d . . . . .
H3 H 0.0665 0.4170 0.3091 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3299(7) 0.1854(6) 0.1664(5) 0.0190(12) Uani 1 1 d . . . . .
C5 C 0.1499(8) 0.4895(7) 0.1263(6) 0.0248(13) Uani 1 1 d . . . . .
H5 H 0.0863 0.5947 0.1131 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2560(7) 0.4418(6) 0.0279(5) 0.0233(13) Uani 1 1 d . . . . .
H6 H 0.2660 0.5147 -0.0528 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3477(7) 0.2870(7) 0.0478(5) 0.0205(12) Uani 1 1 d . . . . .
C8 C 0.4636(8) 0.2316(7) -0.0576(6) 0.0264(13) Uani 1 1 d . . . . .
H8A H 0.5891 0.1793 -0.0408 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4845 0.3245 -0.1324 0.040 Uiso 1 1 calc R U . . .
H8C H 0.3923 0.1550 -0.0677 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2264(6) 0.2342(5) 0.2611(4) 0.0194(10) Uani 1 1 d . . . . .
Br1 Br 0.79454(7) 0.35590(6) 0.58678(5) 0.02002(14) Uani 1 1 d . . . . .
Br2 Br 0.60073(7) 0.36398(6) 0.33618(5) 0.01770(14) Uani 1 1 d . . . . .
Br3 Br 0.69682(7) 0.73555(6) 0.35699(5) 0.02190(14) Uani 1 1 d . . . . .
Br4 Br 0.83000(7) 0.13474(6) 0.15815(5) 0.02139(14) Uani 1 1 d . . . . .
Br5 Br 1.0000 0.0000 0.0000 0.01737(17) Uani 1 2 d S . P . .
Sb1 Sb 0.5000 0.5000 0.5000 0.01269(12) Uani 1 2 d S . P . .
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
C2 C1 C1 110.7(5) . 2_556 ?
C2 C1 H1A 109.5 . . ?
C1 C1 H1A 109.5 2_556 . ?
C2 C1 H1B 109.5 . . ?
C1 C1 H1B 109.5 2_556 . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 111.5(4) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C5 120.7(5) . . ?
N1 C3 H3 119.6 . . ?
C5 C3 H3 119.6 . . ?
N1 C4 C7 121.1(5) . . ?
C3 C5 C6 119.5(5) . . ?
C3 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C4 C7 C6 118.1(5) . . ?
C4 C7 C8 120.8(5) . . ?
C6 C7 C8 121.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 N1 C4 120.7(5) . . ?
C3 N1 C2 119.2(4) . . ?
C4 N1 C2 120.1(4) . . ?
Br4 Br5 Br4 180.0 2_755 . ?
Br3 Sb1 Br3 180.0 2_666 . ?
Br3 Sb1 Br1 89.385(17) 2_666 . ?
Br3 Sb1 Br1 90.615(17) . . ?
Br3 Sb1 Br1 90.615(17) 2_666 2_666 ?
Br3 Sb1 Br1 89.385(18) . 2_666 ?
Br1 Sb1 Br1 180.0 . 2_666 ?
Br3 Sb1 Br2 89.943(17) 2_666 2_666 ?
Br3 Sb1 Br2 90.056(17) . 2_666 ?
Br1 Sb1 Br2 89.603(15) . 2_666 ?
Br1 Sb1 Br2 90.397(15) 2_666 2_666 ?
Br3 Sb1 Br2 90.057(17) 2_666 . ?
Br3 Sb1 Br2 89.944(17) . . ?
Br1 Sb1 Br2 90.397(15) . . ?
Br1 Sb1 Br2 89.603(15) 2_666 . ?
Br2 Sb1 Br2 180.000(13) 2_666 . ?
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
C1 C2 1.507(7) . ?
C1 C1 1.512(10) 2_556 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.471(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.349(6) . ?
C3 C5 1.361(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.354(6) . ?
C4 C7 1.377(7) . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.513(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Br1 Sb1 2.5574(5) . ?
Br2 Sb1 2.5579(5) . ?
Br3 Sb1 2.5520(6) . ?
Br4 Br5 2.5402(5) . ?
Br5 Br4 2.5402(5) 2_755 ?
Sb1 Br3 2.5520(6) 2_666 ?
Sb1 Br1 2.5574(5) 2_666 ?
Sb1 Br2 2.5579(5) 2_666 ?
