#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008830.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_7008830
loop_
_publ_author_name
'Hill, Nicholas J.'
'Findlater, Michael'
'Cowley, Alan H.'
_publ_section_title
;
 Synthetic and structural chemistry of amidinate-substituted boron
 halides.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3229
_journal_page_last               3234
_journal_paper_doi               10.1039/b509392a
_journal_year                    2005
_chemical_formula_moiety         'C13 H23 B Br2 N2 Si2'
_chemical_formula_sum            'C13 H23 B Br2 N2 Si2'
_chemical_formula_weight         434.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                90
_cell_angle_beta                 116.223(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.329(5)
_cell_length_b                   10.887(5)
_cell_length_c                   13.019(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1949.1(13)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3734
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.4819
_exptl_absorpt_correction_T_min  0.4269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0211P)²+3.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                1755
_reflns_number_total             2098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509392a.txt
_cod_data_source_block           mfnh019
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008830
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 -0.0548(3) 0.2500 0.0210(7) Uani 1 2 d S . .
C2 C 0.5000 -0.1901(3) 0.2500 0.0221(7) Uani 1 2 d S . .
C3 C 0.4901(2) -0.2527(3) 0.3369(3) 0.0346(7) Uani 1 1 d . . .
H3 H 0.4835 -0.2100 0.3949 0.042 Uiso 1 1 calc R . .
C4 C 0.4904(2) -0.3808(3) 0.3360(3) 0.0461(8) Uani 1 1 d . . .
H4 H 0.4841 -0.4239 0.3940 0.055 Uiso 1 1 calc R . .
C5 C 0.5000 -0.4442(4) 0.2500 0.0411(11) Uani 1 2 d S . .
H5 H 0.5000 -0.5296 0.2500 0.049 Uiso 1 2 calc SR . .
C6 C 0.2539(2) -0.1406(3) 0.1209(3) 0.0413(8) Uani 1 1 d . . .
H6A H 0.2880 -0.2095 0.1100 0.062 Uiso 1 1 calc R . .
H6B H 0.1859 -0.1472 0.0697 0.062 Uiso 1 1 calc R . .
H6C H 0.2625 -0.1396 0.1985 0.062 Uiso 1 1 calc R . .
C7 C 0.2396(2) 0.1399(3) 0.1101(3) 0.0395(7) Uani 1 1 d . . .
H7A H 0.2666 0.2128 0.0939 0.059 Uiso 1 1 calc R . .
H7B H 0.2480 0.1429 0.1876 0.059 Uiso 1 1 calc R . .
H7C H 0.1716 0.1350 0.0587 0.059 Uiso 1 1 calc R . .
C8 C 0.2989(2) 0.0004(3) -0.0533(2) 0.0332(7) Uani 1 1 d . . .
H8A H 0.3319 -0.0716 -0.0607 0.050 Uiso 1 1 calc R . .
H8B H 0.3303 0.0724 -0.0636 0.050 Uiso 1 1 calc R . .
H8C H 0.2324 -0.0012 -0.1105 0.050 Uiso 1 1 calc R . .
B1 B 0.5000 0.1264(4) 0.2500 0.0208(8) Uani 1 2 d S . .
N1 N 0.42512(14) 0.02113(19) 0.19337(17) 0.0221(5) Uani 1 1 d . . .
Si1 Si 0.30275(5) 0.00336(7) 0.09097(6) 0.02464(18) Uani 1 1 d . . .
Br1 Br 0.52467(2) 0.23070(3) 0.13894(2) 0.03064(13) Uani 1 1 d . . .
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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'
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
N1 C1 N1 103.9(3) 2_655 . ?
N1 C1 C2 128.07(15) 2_655 . ?
N1 C1 C2 128.07(15) . . ?
C3 C2 C3 121.1(4) 2_655 . ?
C3 C2 C1 119.45(18) 2_655 . ?
C3 C2 C1 119.45(18) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C4 119.9(4) 2_655 . ?
C4 C5 H5 120.1 2_655 . ?
C4 C5 H5 120.1 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 B1 N1 85.3(3) . 2_655 ?
N1 B1 Br1 115.11(8) . 2_655 ?
N1 B1 Br1 114.23(8) 2_655 2_655 ?
N1 B1 Br1 114.23(8) . . ?
N1 B1 Br1 115.11(8) 2_655 . ?
Br1 B1 Br1 110.88(19) 2_655 . ?
C1 N1 B1 85.44(19) . . ?
C1 N1 Si1 135.48(19) . . ?
B1 N1 Si1 138.76(17) . . ?
N1 Si1 C7 104.74(12) . . ?
N1 Si1 C6 109.09(12) . . ?
C7 Si1 C6 111.59(16) . . ?
N1 Si1 C8 108.33(12) . . ?
C7 Si1 C8 111.47(14) . . ?
C6 Si1 C8 111.34(14) . . ?
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 N1 1.340(3) 2_655 ?
C1 N1 1.340(3) . ?
C1 C2 1.474(5) . ?
C2 C3 1.385(3) 2_655 ?
C2 C3 1.385(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C4 1.377(4) 2_655 ?
C5 H5 0.9300 . ?
C6 Si1 1.851(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Si1 1.850(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 Si1 1.853(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
B1 N1 1.558(4) . ?
B1 N1 1.558(4) 2_655 ?
B1 Br1 2.002(2) 2_655 ?
B1 Br1 2.002(2) . ?
N1 Si1 1.767(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -96.14(19) 2_655 . . 2_655 ?
N1 C1 C2 C3 83.86(19) . . . 2_655 ?
N1 C1 C2 C3 83.86(19) 2_655 . . . ?
N1 C1 C2 C3 -96.14(19) . . . . ?
C3 C2 C3 C4 0.1(2) 2_655 . . . ?
C1 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C4 0.1(2) . . . 2_655 ?
N1 C1 N1 B1 0.0 2_655 . . . ?
C2 C1 N1 B1 180.0 . . . . ?
N1 C1 N1 Si1 174.2(3) 2_655 . . . ?
C2 C1 N1 Si1 -5.8(3) . . . . ?
N1 B1 N1 C1 0.0 2_655 . . . ?
Br1 B1 N1 C1 -114.57(14) 2_655 . . . ?
Br1 B1 N1 C1 115.44(14) . . . . ?
N1 B1 N1 Si1 -173.8(3) 2_655 . . . ?
Br1 B1 N1 Si1 71.6(2) 2_655 . . . ?
Br1 B1 N1 Si1 -58.4(2) . . . . ?
C1 N1 Si1 C7 154.5(2) . . . . ?
B1 N1 Si1 C7 -34.3(2) . . . . ?
C1 N1 Si1 C6 34.9(3) . . . . ?
B1 N1 Si1 C6 -153.9(2) . . . . ?
C1 N1 Si1 C8 -86.4(2) . . . . ?
B1 N1 Si1 C8 84.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139153440
