High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands
Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J.; ACS Catalysis 5 (2015) 622–; doi:10.1021/cs501639r

data_4512516
_publ_section_title
;
 High-Activity Cobalt Catalysts for Alkene Hydroboration with
 Electronically Responsive Terpyridine and \a-Diimine Ligands
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              622
_journal_paper_doi               10.1021/cs501639r
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C14 H21 Cl Co N2 Si'
_chemical_formula_weight         339.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.103(3)
_cell_length_b                   31.103(3)
_cell_length_c                   9.4729(12)
_cell_measurement_temperature    100(2)
_cell_volume                     7936.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23489
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3186
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+32.3617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3610
_reflns_number_total             4051
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cs501639r_si_002.cif
_cod_data_source_block           tnd19
_cod_depositor_comments
'Adding full bibliography for 4512512--4512516.cif.'
_cod_original_cell_volume        7936.5(16)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4512516