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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/7/24/90/7249059.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_7249059
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            'C14 H18 Br9 N2 Sb'
_chemical_formula_weight         1055.24
_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                112.483(7)
_cell_angle_beta                 95.318(6)
_cell_angle_gamma                98.593(6)
_cell_formula_units_Z            1
_cell_length_a                   7.4663(5)
_cell_length_b                   9.0838(7)
_cell_length_c                   10.3799(9)
_cell_measurement_reflns_used    1616
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.9360
_cell_measurement_theta_min      4.1900
_cell_volume                     634.47(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4430
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         3.674
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25712
_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    2.762
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0414
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2001
_reflns_number_total             2397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00207e2.cif
_cod_data_source_block           BM46new_a
_cod_depositor_comments
'Adding full bibliography for 7249056--7249061.cif.'
_cod_database_code               7249059
_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   0.142
_shelx_estimated_absorpt_t_max   0.285
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
Sb1 Sb 0.5000 1.0000 0.5000 0.01429(18) Uani 1 2 d S . P . .
C1 C 0.4271(9) 0.7859(8) 0.9801(9) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.5064 0.8350 0.9310 0.045 Uiso 1 1 calc R U . . .
H1B H 0.5032 0.7641 1.0503 0.045 Uiso 1 1 calc R U . . .
H1C H 0.3491 0.8608 1.0276 0.045 Uiso 1 1 calc R U . . .
N1 N 0.1450(7) 0.4741(6) 0.6441(6) 0.0165(13) Uani 1 1 d . . . . .
Br1 Br 0.0000 0.0000 0.0000 0.0242(3) Uani 1 2 d S . P . .
Br2 Br 0.15057(9) 0.29612(9) 0.14674(9) 0.0265(2) Uani 1 1 d . . . . .
C2 C 0.3097(8) 0.6306(7) 0.8758(8) 0.0186(16) Uani 1 1 d . . . . .
Br4 Br 0.42081(9) 0.69393(7) 0.34750(8) 0.0236(2) Uani 1 1 d . . . . .
C4 C 0.1271(8) 0.3669(8) 0.8160(8) 0.0221(17) Uani 1 1 d . . . . .
H4 H 0.0816 0.2810 0.8425 0.026 Uiso 1 1 calc R U . . .
Br3 Br 0.73321(9) 0.95258(9) 0.66440(9) 0.0286(2) Uani 1 1 d . . . . .
C3 C 0.2415(8) 0.5052(8) 0.9145(8) 0.0207(16) Uani 1 1 d . . . . .
H3 H 0.2738 0.5151 1.0086 0.025 Uiso 1 1 calc R U . . .
Br5 Br 0.74676(8) 1.03105(7) 0.35109(8) 0.0213(2) Uani 1 1 d . . . . .
C5 C 0.0781(9) 0.3510(8) 0.6816(8) 0.0185(16) Uani 1 1 d . . . . .
H5 H -0.0018 0.2553 0.6144 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2598(8) 0.6087(7) 0.7384(8) 0.0183(16) Uani 1 1 d . . . . .
H6 H 0.3080 0.6913 0.7089 0.022 Uiso 1 1 calc R U . . .
C7 C 0.0843(9) 0.4614(8) 0.5019(8) 0.0212(16) Uani 1 1 d . . . . .
H7A H 0.0533 0.3455 0.4355 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1852 0.5170 0.4710 0.025 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
Br3 Sb1 Br3 180.00(3) . 2_676 ?
Br3 Sb1 Br4 90.48(3) . 2_676 ?
Br3 Sb1 Br4 89.52(3) 2_676 2_676 ?
Br3 Sb1 Br4 89.52(3) . . ?
Br3 Sb1 Br4 90.48(3) 2_676 . ?
Br4 Sb1 Br4 180.0 2_676 . ?
Br3 Sb1 Br5 90.12(2) . 2_676 ?
Br3 Sb1 Br5 89.88(3) 2_676 2_676 ?
Br4 Sb1 Br5 89.33(2) 2_676 2_676 ?
Br4 Sb1 Br5 90.67(2) . 2_676 ?
Br3 Sb1 Br5 89.88(3) . . ?
Br3 Sb1 Br5 90.12(2) 2_676 . ?
Br4 Sb1 Br5 90.67(2) 2_676 . ?
Br4 Sb1 Br5 89.33(2) . . ?
Br5 Sb1 Br5 180.0 2_676 . ?
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 120.5(6) . . ?
C6 N1 C7 120.2(6) . . ?
C5 N1 C7 119.2(5) . . ?
Br2 Br1 Br2 180.0 . 2 ?
C6 C2 C3 117.5(6) . . ?
C6 C2 C1 120.7(7) . . ?
C3 C2 C1 121.7(7) . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C5 N1 119.1(6) . . ?
C4 C5 H5 120.4 . . ?
N1 C5 H5 120.4 . . ?
N1 C6 C2 122.1(6) . . ?
N1 C6 H6 119.0 . . ?
C2 C6 H6 119.0 . . ?
N1 C7 C7 110.8(7) . 2_566 ?
N1 C7 H7A 109.5 . . ?
C7 C7 H7A 109.5 2_566 . ?
N1 C7 H7B 109.5 . . ?
C7 C7 H7B 109.5 2_566 . ?
H7A C7 H7B 108.1 . . ?
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 Br3 2.5229(8) . ?
Sb1 Br3 2.5229(8) 2_676 ?
Sb1 Br4 2.5602(7) 2_676 ?
Sb1 Br4 2.5602(7) . ?
Sb1 Br5 2.5630(6) 2_676 ?
Sb1 Br5 2.5630(6) . ?
C1 C2 1.489(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C6 1.343(8) . ?
N1 C5 1.360(8) . ?
N1 C7 1.459(9) . ?
Br1 Br2 2.5426(8) . ?
Br1 Br2 2.5426(8) 2 ?
C2 C6 1.369(11) . ?
C2 C3 1.390(10) . ?
C4 C5 1.356(10) . ?
C4 C3 1.375(9) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C7 1.534(13) 2_566 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
