The synthesis and structure of a carbene-stabilized iminocarboranyl-boron(I) compound
Hao Wang; Jiji Zhang; Zhenyang Lin; Zuowei Xie; Chem.Commun. 51 (2015) 16817–; doi:10.1039/C5cc06818E

data_7118075
_publ_section_title
;
 The synthesis and structure of a carbene-stabilized
 iminocarboranyl-boron(I) compound
;
_journal_name_full               Chem.Commun.
_journal_page_first              16817
_journal_paper_doi               10.1039/C5cc06818E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C22.5 H40 B11 Br2 N'
_chemical_formula_weight         603.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   riding
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.996(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8893(14)
_cell_length_b                   16.193(3)
_cell_length_c                   21.266(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3049.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa apexii Duo Diffractometer'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2188
_diffrn_reflns_av_sigmaI/netI    0.2126
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26590
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.5011
_exptl_absorpt_correction_T_min  0.3484
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                2915
_reflns_number_total             5521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06818e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3049.6(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C22.50 H40 B11 Br2 N'
_cod_database_code               7118075