Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium Cations by Ligand Substitution
Do, Dinh Cao Huan; Muthaiah, Senthilkumar; Ganguly, Rakesh; Vidović, Dragoslav; Organometallics 33 (2014) 4165–; doi:10.1021/om500434r

data_4084177
_publ_section_title
;
 Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium
 Cations by Ligand Substitution
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4165
_journal_paper_doi               10.1021/om500434r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C41 H36 B2 Cl8 N2 O2'
_chemical_formula_weight         893.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2013.10-0'
_cell_angle_alpha                90
_cell_angle_beta                 95.265(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8723(7)
_cell_length_b                   19.0514(10)
_cell_length_c                   16.0330(10)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      25.8260
_cell_measurement_theta_min      2.2998
_cell_volume                     4219.4(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83070
_diffrn_reflns_theta_full        29.71
_diffrn_reflns_theta_max         29.71
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         11893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+8.1034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                7906
_reflns_number_total             11893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500434r_si_001.cif
_cod_data_source_block           dv201
_cod_depositor_comments
'Adding full bibliography for 4084175--4084177.cif.'
_cod_database_code               4084177
_shelx_res_checksum              61448
_shelx_hkl_checksum              69919