Complexation and Release of N-Heterocyclic Carbene-Aminoborylene Ligands from Group VI and VIII Metals.
Pranckevicius, Conor; Jimenéz-Halla, J Oscar C; Kirsch, Marius; Krummenacher, Ivo; Braunschweig, Holger; Journal of the American Chemical Society 140 (2018) 10524–10529; doi:10.1021/jacs.8b05398

data_4132662
_publ_section_title
;
 Complexation and Release of N-Heterocyclic Carbene-Aminoborylene Ligands
 from Group VI and VIII Metals.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10524
_journal_page_last               10529
_journal_paper_doi               10.1021/jacs.8b05398
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C30 H34 B N3 O5 W'
_chemical_formula_sum            'C30 H34 B N3 O5 W'
_chemical_formula_weight         711.26
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 110.349(10)
_cell_angle_gamma                90
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_cell_length_a                   17.230(5)
_cell_length_b                   10.613(3)
_cell_length_c                   17.382(5)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.39
_cell_volume                     2980.1(15)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
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_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         30.610
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.918
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+2.9861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
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_reflns_number_gt                7171
_reflns_number_total             9140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05398_si_002.cif
_cod_data_source_block           copr010_0m
_cod_original_cell_volume        2980.3(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132662
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58092
_shelx_hkl_checksum              47428