Diverse reactions of N-heterocyclic carbenes with an alkynylborane and isolation of a reactive zwitterionic borataallene
Rudiger Bertermann; Holger Braunschweig; Christopher K. L. Brown; Alexander Damme; Rian D. Dewhurst; Christian Horl; Thomas Kramer; Ivo Krummenacher; Bernd Pfaffinger; Krzysztof Radacki; Chem.Commun. 50 (2013) 97–; doi:10.1039/c3cc46947f

data_7110156
_publ_section_title
;
 Diverse reactions of N-heterocyclic carbenes with an alkynylborane and
 isolation of a reactive zwitterionic borataallene
;
_journal_name_full               Chem.Commun.
_journal_page_first              97
_journal_paper_doi               10.1039/c3cc46947f
_journal_volume                  50
_journal_year                    2013
_chemical_formula_moiety         'C20 H23 B'
_chemical_formula_sum            'C20 H23 B'
_chemical_formula_weight         274.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.590(10)
_cell_angle_beta                 89.075(13)
_cell_angle_gamma                88.211(11)
_cell_formula_units_Z            4
_cell_length_a                   8.5068(19)
_cell_length_b                   12.799(3)
_cell_length_c                   15.650(6)
_cell_measurement_reflns_used    8011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.65
_cell_volume                     1675.0(8)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68086
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0426P)^2^+0.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5608
_reflns_number_total             6604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46947f.txt
_cod_data_source_block           1
_cod_original_cell_volume        1674.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110156