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_1518756
_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            'C53 H79 Au B Cl N4 O4'
_chemical_formula_weight         1079.42
_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
_audit_update_record
;
2014-07-01 deposited with the CCDC.
2015-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.935(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.396(2)
_cell_length_b                   14.4925(19)
_cell_length_c                   24.966(4)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      25.0081
_cell_measurement_theta_min      2.7174
_cell_volume                     5469.4(13)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1218
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107465
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.610
_refine_diff_density_min         -2.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     1032
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0308P)^2^+56.3246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                5841
_reflns_number_total             9566
_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               1518756
_shelx_res_checksum              91334
_shelx_hkl_checksum              86938