Formation of Boron-Main-Group Element Bonds by Reactions with a Tricoordinate Organoboron L2PhB: (L = Oxazol-2-ylidene).
Kong, Lingbing; Lu, Wei; Yongxin, Li; Ganguly, Rakesh; Kinjo, Rei; Inorganic chemistry 56 (2017) 5586–5593; doi:10.1021/acs.inorgchem.6b02993

data_4345075
_publ_section_title
;
 Formation of Boron-Main-Group Element Bonds by Reactions with a
 Tricoordinate Organoboron L2PhB: (L = Oxazol-2-ylidene).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5586
_journal_page_last               5593
_journal_paper_doi               10.1021/acs.inorgchem.6b02993
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C19 H29 B Cl2 N2 O2'
_chemical_formula_weight         399.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.420(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2917(6)
_cell_length_b                   11.5030(4)
_cell_length_c                   12.6384(5)
_cell_measurement_reflns_used    7436
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      30.9950
_cell_measurement_theta_min      2.3961
_cell_volume                     2074.02(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34097
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+3.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                4673
_reflns_number_total             6625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02993_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4345075--4345077.cif.'
_cod_database_code               4345075
_shelx_res_checksum              98004
_shelx_hkl_checksum              77749