Boryl-Mediated Reversible H2 Activation at Cobalt: Catalytic Hydrogenation, Dehydrogenation, and Transfer Hydrogenation
Tzu-Pin Lin; Jonas C. Peters; Journal of the American Chemical Society 135 (2013) 15310–15313; doi:10.1021/ja408397v

data_4120953
_publ_section_title
;
 Boryl-Mediated Reversible H2 Activation at Cobalt: Catalytic
 Hydrogenation, Dehydrogenation, and Transfer Hydrogenation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15310
_journal_page_last               15313
_journal_paper_doi               10.1021/ja408397v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C24 H48 B Co N2 P2'
_chemical_formula_weight         496.32
_chemical_name_common            tBuP2BH2CoH2
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.5465(10)
_cell_length_b                   21.5973(10)
_cell_length_c                   23.2708(11)
_cell_measurement_temperature    100(2)
_cell_volume                     10829.0(9)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            405815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.449
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 17875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.065(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         52114
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+36.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                43924
_reflns_number_total             52114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja408397v_si_002_2.cif
_cod_data_source_block           tBuP2BH2CoH2
_cod_database_code               4120953
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2013-3
_shelx_res_checksum              91823