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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/70/7107053.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_7107053
loop_
_publ_author_name
'Hassanatu B. Mansaray'
'Alexander D.R. Rowe'
'Nicholas Phillips'
'Jochen Niemeyer'
'Michael Kelly'
'David A. Addy'
'Joshua I. Bates'
'Simon Aldridge'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Modelling fundamental arene-borane contacts: spontaneous formation of a
 dibromoborenium cation driven by interaction between a borane Lewis acid
 and an arene p system
;
_journal_name_full               Chem.Commun.
_journal_page_first              12295
_journal_paper_doi               10.1039/c1cc15259a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C23 H25 B2 Br6 N1'
_chemical_formula_sum            'C23 H25 B2 Br6 N'
_chemical_formula_weight         816.50
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2c'
_symmetry_space_group_name_H-M   'P c n n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-09-07
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8539(2)
_cell_length_b                   13.1384(3)
_cell_length_c                   18.3488(4)
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2857.67(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        26.923
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         5.138
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.442
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          1.000
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.99
_refine_ls_extinction_coef       48(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9830
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0011193
_refine_ls_shift/su_mean         0.0000372
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.02P)² + 8.34P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0740
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2506
_reflns_number_total             3257
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.83
_oxford_diffrn_Wilson_scale      48.52
_oxford_refine_ls_r_factor_ref   0.0578
_oxford_refine_ls_scale          0.15466(8)
_oxford_reflns_number_all        3257
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '9072332 029HMCT10'
_cod_data_source_file            c1cc15259a.txt
_cod_data_source_block           '[LpyBBr2][BBr4]'
_cod_original_sg_symbol_H-M      'P c n n '
_cod_original_formula_sum        'C23 H25 B2 Br6 N1'
_cod_database_code               7107053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
x,-y,-z+1/2
-x,y,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.47410(3) 0.42634(3) 0.82205(2) 0.0351 1.0000 Uani . .
Br2 Br 0.85427(4) 0.16935(3) 0.66188(2) 0.0364 1.0000 Uani . .
Br3 Br 0.27826(4) 0.39862(4) 0.69752(3) 0.0563 1.0000 Uani . .
N4 N 0.7500 0.2500 0.5273(2) 0.0232 1.0000 Uani S T
C5 C 0.7094(3) 0.1662(3) 0.49083(18) 0.0244 1.0000 Uani . .
C6 C 0.7116(3) 0.1657(3) 0.41603(19) 0.0301 1.0000 Uani . .
C7 C 0.750000(7) 0.250000(7) 0.3778(3) 0.0308 1.0000 Uani S T
C8 C 0.6656(3) 0.0826(3) 0.53730(18) 0.0256 1.0000 Uani . .
C9 C 0.5595(3) 0.0933(3) 0.5700(2) 0.0301 1.0000 Uani . .
C10 C 0.4782(3) 0.1765(3) 0.5507(2) 0.0380 1.0000 Uani . .
C11 C 0.5273(3) 0.0190(3) 0.6207(2) 0.0364 1.0000 Uani . .
C12 C 0.5944(4) -0.0628(3) 0.6376(2) 0.0383 1.0000 Uani . .
C13 C 0.5595(5) -0.1393(4) 0.6947(3) 0.0594 1.0000 Uani . .
C14 C 0.6966(4) -0.0736(3) 0.6008(2) 0.0363 1.0000 Uani . .
C15 C 0.7337(3) -0.0033(3) 0.55021(19) 0.0289 1.0000 Uani . .
C16 C 0.8455(3) -0.0166(3) 0.5123(2) 0.0374 1.0000 Uani . .
B1 B 0.7500 0.2500 0.6107(3) 0.0276 1.0000 Uani S T
B2 B 0.3758(5) 0.5000 0.7500 0.0313 1.0000 Uani S T
H61 H 0.6871 0.1077 0.3907 0.0383 1.0000 Uiso R .
H71 H 0.7500 0.2500 0.3270 0.0390 1.0000 Uiso RS .
H101 H 0.4169 0.1817 0.5860 0.0607 1.0000 Uiso R .
H102 H 0.5159 0.2415 0.5466 0.0603 1.0000 Uiso R .
H103 H 0.4472 0.1602 0.5046 0.0607 1.0000 Uiso R .
H111 H 0.4578 0.0250 0.6442 0.0458 1.0000 Uiso R .
H131 H 0.6116 -0.1938 0.6943 0.0944 1.0000 Uiso R .
H133 H 0.5609 -0.1092 0.7416 0.0947 1.0000 Uiso R .
H132 H 0.4851 -0.1664 0.6859 0.0943 1.0000 Uiso R .
H141 H 0.7407 -0.1305 0.6107 0.0466 1.0000 Uiso R .
H162 H 0.8819 -0.0781 0.5280 0.0596 1.0000 Uiso R .
H161 H 0.8938 0.0420 0.5224 0.0595 1.0000 Uiso R .
H163 H 0.8339 -0.0223 0.4603 0.0594 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 5_655 N4 C5 . 121.8(4) yes
C5 5_655 N4 B1 . 119.1(2) yes
C5 . N4 B1 . 119.1(2) yes
N4 . C5 C6 . 118.9(3) yes
N4 . C5 C8 . 115.8(3) yes
C6 . C5 C8 . 125.2(3) yes
C5 . C6 C7 . 120.5(4) yes
C5 . C6 H61 . 119.6 no
C7 . C6 H61 . 120.0 no
C6 . C7 C6 5_655 119.3(5) yes
C6 . C7 H71 . 120.3 no
C6 5_655 C7 H71 . 120.3 no
C5 . C8 C9 . 119.1(3) yes
C5 . C8 C15 . 119.3(3) yes
C9 . C8 C15 . 121.6(3) yes
C8 . C9 C10 . 123.3(3) yes
C8 . C9 C11 . 117.3(4) yes
C10 . C9 C11 . 119.3(3) yes
C9 . C10 H101 . 111.8 no
C9 . C10 H102 . 111.4 no
H101 . C10 H102 . 109.5 no
C9 . C10 H103 . 107.1 no
H101 . C10 H103 . 108.7 no
H102 . C10 H103 . 108.2 no
C9 . C11 C12 . 122.5(4) yes
C9 . C11 H111 . 119.2 no
C12 . C11 H111 . 118.3 no
C11 . C12 C13 . 121.3(4) yes
C11 . C12 C14 . 118.3(4) yes
C13 . C12 C14 . 120.4(4) yes
C12 . C13 H131 . 108.7 no
C12 . C13 H133 . 110.3 no
H131 . C13 H133 . 108.2 no
C12 . C13 H132 . 112.3 no
H131 . C13 H132 . 108.5 no
H133 . C13 H132 . 108.8 no
C12 . C14 C15 . 122.3(4) yes
C12 . C14 H141 . 118.5 no
C15 . C14 H141 . 119.2 no
C8 . C15 C14 . 117.8(3) yes
C8 . C15 C16 . 121.3(3) yes
C14 . C15 C16 . 120.9(4) yes
C15 . C16 H162 . 110.8 no
C15 . C16 H161 . 109.7 no
H162 . C16 H161 . 110.1 no
C15 . C16 H163 . 109.8 no
H162 . C16 H163 . 107.2 no
H161 . C16 H163 . 109.2 no
Br2 . B1 Br2 5_655 120.0(3) yes
Br2 . B1 N4 . 119.99(15) yes
Br2 5_655 B1 N4 . 119.99(15) yes
Br1 . B2 Br1 7_566 109.2(3) yes
Br1 . B2 Br3 . 109.237(18) yes
Br1 7_566 B2 Br3 . 109.723(18) yes
Br1 . B2 Br3 7_566 109.723(18) yes
Br1 7_566 B2 Br3 7_566 109.237(18) yes
Br3 . B2 Br3 7_566 109.7(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 B2 . 2.010(4) yes
Br2 B1 . 1.880(3) yes
Br3 B2 . 2.010(4) yes
N4 C5 5_655 1.375(4) yes
N4 C5 . 1.375(4) yes
N4 B1 . 1.530(7) yes
C5 C6 . 1.373(5) yes
C5 C8 . 1.484(5) yes
C6 C7 . 1.388(5) yes
C6 H61 . 0.938 no
C7 H71 . 0.933 no
C8 C9 . 1.400(5) yes
C8 C15 . 1.408(5) yes
C9 C10 . 1.500(5) yes
C9 C11 . 1.402(5) yes
C10 H101 . 0.976 no
C10 H102 . 0.966 no
C10 H103 . 0.946 no
C11 C12 . 1.373(6) yes
C11 H111 . 0.933 no
C12 C13 . 1.510(5) yes
C12 C14 . 1.393(6) yes
C13 H131 . 0.945 no
C13 H133 . 0.947 no
C13 H132 . 0.966 no
C14 C15 . 1.382(5) yes
C14 H141 . 0.930 no
C15 C16 . 1.506(5) yes
C16 H162 . 0.960 no
C16 H161 . 0.977 no
C16 H163 . 0.967 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182186
