Diverse reactivity of a tricoordinate organoboron L2PhB: (L = oxazol-2-ylidene) towards alkali metal, group 9 metal, and coinage metal precursors
Kong, Lingbing; Ganguly, Rakesh; Li, Yongxin; Kinjo, Rei; Chem. Sci. 6 (2015) 2893–; doi:10.1039/C5SC00404G

data_1518759
_publ_section_title
;
 Diverse reactivity of a tricoordinate organoboron L2PhB: (L =
 oxazol-2-ylidene) towards alkali metal, group 9 metal, and coinage metal
 precursors
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              2893
_journal_paper_doi               10.1039/C5SC00404G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C33 H47 B Cl Ir N2 O2'
_chemical_formula_weight         742.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2014-12-10 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.404(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.4699(14)
_cell_length_b                   10.6670(5)
_cell_length_c                   18.1337(8)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      28.7174
_cell_measurement_theta_min      2.7186
_cell_volume                     6197.6(5)
_computing_cell_refinement       'APEX2 v2013.10-0 (Bruker AXS)'
_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  0.0876
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74988
_diffrn_reflns_theta_full        31.17
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                7941
_reflns_number_total             9999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00404g2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1518755--1518759.cif.'
_cod_database_code               1518759
_shelx_res_checksum              10557
_shelx_hkl_checksum              79601