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#$Date: 2019-11-07 21:34:52 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/20/7232014.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_7232014
loop_
_publ_author_name
'Adonin, Sergey A.'
'Bondarenko, Mikhail A.'
'Novikov, Alexander S.'
'Abramov, Pavel A.'
'Plyusnin, Pavel E.'
'Sokolov, Maxim N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Halogen bonding-assisted assembly of bromoantimonate(v) and
 polybromide-bromoantimonate-based frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              850
_journal_paper_doi               10.1039/C8CE01944D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C24 H22 Br11 N2 Sb'
_chemical_formula_weight         1339.19
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-27 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.887(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6483(4)
_cell_length_b                   15.1885(9)
_cell_length_c                   13.3520(5)
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.4910
_cell_measurement_theta_min      3.7370
_cell_volume                     1732.79(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8438
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.899
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0301
_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)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3055
_reflns_number_total             3805
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8ce01944d2.cif
_cod_data_source_block           9_a
_cod_depositor_comments
'Adding full bibliography for 7232009--7232019.cif.'
_cod_database_code               7232014
_shelx_shelxl_version_number     2017/1
_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   0.173
_shelx_estimated_absorpt_t_max   0.345
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
C1 C 0.7282(4) 0.4018(3) 0.7746(3) 0.0253(10) Uani 1 1 d . . .
H1 H 0.813328 0.427434 0.818367 0.030 Uiso 1 1 calc R U .
N1 N 0.5849(3) 0.4374(2) 0.7661(2) 0.0170(7) Uani 1 1 d . . .
C2 C 0.7506(5) 0.3276(3) 0.7194(3) 0.0342(11) Uani 1 1 d . . .
H2 H 0.851664 0.301744 0.725290 0.041 Uiso 1 1 calc R U .
C3 C 0.6275(6) 0.2908(3) 0.6559(3) 0.0342(11) Uani 1 1 d . . .
H3 H 0.642860 0.239530 0.617999 0.041 Uiso 1 1 calc R U .
C4 C 0.4822(5) 0.3288(3) 0.6477(3) 0.0283(10) Uani 1 1 d . . .
H4 H 0.396140 0.304574 0.603437 0.034 Uiso 1 1 calc R U .
C5 C 0.4631(4) 0.4017(3) 0.7038(3) 0.0203(9) Uani 1 1 d . . .
H5 H 0.362429 0.427854 0.699194 0.024 Uiso 1 1 calc R U .
C6 C 0.7409(5) 0.6382(3) 0.7757(3) 0.0258(9) Uani 1 1 d . . .
H6 H 0.820735 0.615572 0.826019 0.031 Uiso 1 1 calc R U .
C7 C 0.7720(5) 0.7092(3) 0.7170(3) 0.0267(9) Uani 1 1 d . . .
H7 H 0.873368 0.734859 0.725727 0.032 Uiso 1 1 calc R U .
C8 C 0.6538(5) 0.7424(2) 0.6455(3) 0.0224(9) Uani 1 1 d . . .
C9 C 0.5061(5) 0.7066(3) 0.6309(3) 0.0221(9) Uani 1 1 d . . .
H9 H 0.425808 0.730442 0.581778 0.026 Uiso 1 1 calc R U .
C10 C 0.4771(4) 0.6349(3) 0.6893(3) 0.0208(9) Uani 1 1 d . . .
H10 H 0.375703 0.609207 0.679812 0.025 Uiso 1 1 calc R U .
C11 C 0.5608(5) 0.5199(3) 0.8215(3) 0.0249(9) Uani 1 1 d . . .
H11A H 0.631227 0.520147 0.887452 0.030 Uiso 1 1 calc R U .
H11B H 0.451610 0.522151 0.835184 0.030 Uiso 1 1 calc R U .
C12 C 0.5932(4) 0.5999(2) 0.7614(3) 0.0194(9) Uani 1 1 d . . .
Br1 Br 0.07509(4) 0.51062(3) 0.69290(3) 0.02872(12) Uani 1 1 d . . .
Br2 Br 0.28739(4) 0.49452(3) 0.47721(3) 0.02272(11) Uani 1 1 d . . .
Br3 Br 0.00507(5) 0.66755(3) 0.48873(3) 0.03334(12) Uani 1 1 d . . .
Br4 Br 1.000000 0.000000 0.500000 0.01919(13) Uani 1 2 d S . P
Br5 Br 0.79061(5) 0.10015(3) 0.54963(3) 0.03343(12) Uani 1 1 d . . .
Br6 Br 0.69724(6) 0.84254(3) 0.56892(3) 0.03767(13) Uani 1 1 d . . .
Sb1 Sb 0.000000 0.500000 0.500000 0.01742(9) 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
N1 C1 C2 119.3(4) . .
N1 C1 H1 120.3 . .
C2 C1 H1 120.3 . .
C1 N1 C5 120.9(3) . .
C1 N1 C11 119.8(3) . .
C5 N1 C11 119.3(3) . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 119.5(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 121.0(4) . .
N1 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C12 120.2(4) . .
C7 C6 H6 119.9 . .
C12 C6 H6 119.9 . .
C8 C7 C6 119.2(4) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C9 C8 C7 121.7(4) . .
C9 C8 Br6 119.8(3) . .
C7 C8 Br6 118.5(3) . .
C8 C9 C10 118.5(4) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C12 C10 C9 121.2(3) . .
C12 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
N1 C11 C12 111.3(3) . .
N1 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
N1 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C10 C12 C6 119.2(4) . .
C10 C12 C11 120.3(3) . .
C6 C12 C11 120.4(4) . .
Br5 Br4 Br5 180.0 3_756 .
Br3 Sb1 Br3 180.000(19) 3_566 .
Br3 Sb1 Br2 89.975(13) 3_566 3_566
Br3 Sb1 Br2 90.025(13) . 3_566
Br3 Sb1 Br2 90.026(13) 3_566 .
Br3 Sb1 Br2 89.975(13) . .
Br2 Sb1 Br2 180.0 3_566 .
Br3 Sb1 Br1 89.572(14) 3_566 3_566
Br3 Sb1 Br1 90.428(14) . 3_566
Br2 Sb1 Br1 91.241(12) 3_566 3_566
Br2 Sb1 Br1 88.760(12) . 3_566
Br3 Sb1 Br1 90.429(14) 3_566 .
Br3 Sb1 Br1 89.571(14) . .
Br2 Sb1 Br1 88.759(12) 3_566 .
Br2 Sb1 Br1 91.241(12) . .
Br1 Sb1 Br1 179.999(16) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(5) .
C1 C2 1.376(6) .
C1 H1 0.9500 .
N1 C5 1.351(5) .
N1 C11 1.487(5) .
C2 C3 1.373(6) .
C2 H2 0.9500 .
C3 C4 1.371(6) .
C3 H3 0.9500 .
C4 C5 1.362(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.385(5) .
C6 C12 1.389(5) .
C6 H6 0.9500 .
C7 C8 1.382(6) .
C7 H7 0.9500 .
C8 C9 1.374(5) .
C8 Br6 1.902(4) .
C9 C10 1.386(5) .
C9 H9 0.9500 .
C10 C12 1.385(5) .
C10 H10 0.9500 .
C11 C12 1.506(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
Br1 Sb1 2.5622(4) .
Br2 Sb1 2.5516(4) .
Br3 Sb1 2.5501(5) .
Br4 Br5 2.5304(4) 3_756
Br4 Br5 2.5304(4) .
