Alkali Metal Hydridotriphenylborates [(L)M][HBPh3] (M = Li, Na, K): Chemoselective Catalysts for Carbonyl and CO2 Hydroboration.
Mukherjee, Debabrata; Osseili, Hassan; Spaniol, Thomas P.; Okuda, Jun; Journal of the American Chemical Society 138 (2016) 10790–10793; doi:10.1021/jacs.6b06319

data_4125195
_publ_section_title
;
 Alkali Metal Hydridotriphenylborates [(L)M][HBPh3] (M = Li, Na, K):
 Chemoselective Catalysts for Carbonyl and CO2 Hydroboration.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10790
_journal_page_last               10793
_journal_paper_doi               10.1021/jacs.6b06319
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C16 H38 Li N4 O, C18 H16 B'
_chemical_formula_sum            'C34 H54 B Li N4 O'
_chemical_formula_weight         552.56
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                80.063(5)
_cell_angle_beta                 76.452(5)
_cell_angle_gamma                82.123(6)
_cell_formula_units_Z            3
_cell_length_a                   11.970(2)
_cell_length_b                   12.297(2)
_cell_length_c                   17.763(3)
_cell_measurement_reflns_used    1473
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.07
_cell_measurement_theta_min      2.30
_cell_volume                     2491.0(7)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1646
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28677
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_min         1.192
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         18273
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0873
_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^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9974
_reflns_number_total             18273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06319_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4125195--4125199.cif.'
_cod_database_code               4125195
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
_shelx_res_checksum              85453
_shelx_hkl_checksum              48510