Rapid, Regioconvergent, Solvent-Free Alkene Hydrosilylation with a Cobalt Catalyst.
Chen, Chi; Hecht, Maxwell B.; Kavara, Aydin; Brennessel, William W.; Mercado, Brandon Q.; Weix, Daniel J.; Holland, Patrick L.; Journal of the American Chemical Society 137 (2015) 13244–13247; doi:10.1021/jacs.5b08611

data_4129592
_publ_section_title
;
 Rapid, Regioconvergent, Solvent-Free Alkene Hydrosilylation with a Cobalt
 Catalyst.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13244
_journal_page_last               13247
_journal_paper_doi               10.1021/jacs.5b08611
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C50 H66 Co2 N4'
_chemical_formula_sum            'C50 H66 Co2 N4'
_chemical_formula_weight         840.92
_chemical_name_common            holcc07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.952(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.021(4)
_cell_length_b                   11.662(4)
_cell_length_c                   14.060(5)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.19
_cell_volume                     2132.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.105
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0299P)^2^+7.2392P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3196
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b08611_si_001.cif
_cod_data_source_block           holcc07
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129592
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2013-2
_shelx_res_checksum              17055
_shelx_hkl_checksum              5566