Estimated rate constants for hydrogen abstraction from N-heterocyclic carbene-borane complexes by an alkyl radical.
Solovyev, Andrey; Ueng, Shau-Hua; Monot, Julien; Fensterbank, Louis; Malacria, Max; Lacôte, Emmanuel; Curran, Dennis P.; Organic letters 12 (2010) 2998–3001; doi:10.1021/ol101014q

data_1503027
_publ_section_title
;
 Estimated rate constants for hydrogen abstraction from N-heterocyclic
 carbene-borane complexes by an alkyl radical.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2998
_journal_page_last               3001
_journal_paper_doi               10.1021/ol101014q
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C11 H19 B1 N2 O2'
_chemical_formula_sum            'C11 H19 B N2 O2'
_chemical_formula_weight         222.10
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.411(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5513(15)
_cell_length_b                   14.519(2)
_cell_length_c                   14.9112(15)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    200
_cell_measurement_theta_max      21
_cell_measurement_theta_min      4
_cell_volume                     2496.4(5)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22150
_diffrn_reflns_theta_full        26.104
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_min         1.766
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9959
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.0003938
_refine_ls_shift/su_mean         0.6682053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 1.91P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1982
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1981
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4667
_reflns_number_total             7148
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.1130
_oxford_reflns_number_all        7129
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            ol101014q_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2496.4(6)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C11 H19 B1 N2 O2'
_cod_database_code               1503027