N-Heterocyclic Carbene Boryl Radicals: A New Class of Boron-Centered Radical
Shau-Hua Ueng; Andrey Solovyev; Xinting Yuan; Steven J. Geib; Louis Fensterbank; Emmanuel Lacôte; Max Malacria; Martin Newcomb; John C. Walton; Dennis P. Curran; Journal of the American Chemical Society 131 (2009) 11256–11262; doi:10.1021/ja904103x

data_4104845
_publ_section_title
;
 N-Heterocyclic Carbene Boryl Radicals: A New Class of Boron-Centered
 Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11256
_journal_page_last               11262
_journal_paper_doi               10.1021/ja904103x
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C30 H45 B N2 O2 S2'
_chemical_formula_weight         540.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.660(3)
_cell_length_b                   17.181(5)
_cell_length_c                   18.960(6)
_cell_measurement_reflns_used    3411
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.15
_cell_volume                     3146.8(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.754
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.754
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                2155
_reflns_number_total             2881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904103x_si_002.cif
_cod_data_source_block           as102b
_cod_original_cell_volume        3146.6(16)
_cod_database_code               4104845