Silane-Functionalized N-Heterocyclic Carbene‒Cobalt Complexes Containing a Five-Coordinate Silicon with a Covalent Co‒Si Bond
Sun, Jian; Ou, Chong; Wang, Chao; Uchiyama, Masanobu; Deng, Liang; Organometallics 34 (2015) 1546–; doi:10.1021/acs.organomet.5b00114

data_4087430
_publ_section_title
;
 Silane-Functionalized N-Heterocyclic Carbene--Cobalt Complexes Containing
 a Five-Coordinate Silicon with a Covalent Co--Si Bond
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1546
_journal_paper_doi               10.1021/acs.organomet.5b00114
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C42 H40 Co N5 O3 Si'
_chemical_formula_weight         749.81
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.866(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.170(2)
_cell_length_b                   17.763(3)
_cell_length_c                   16.100(3)
_cell_measurement_reflns_used    1550
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.29
_cell_volume                     3584.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.711
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5312
_reflns_number_total             11060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00114_si_002.cif
_cod_data_source_block           3a
_cod_original_cell_volume        3584.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087430
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2013-4
_shelx_res_checksum              7030
_shelx_hkl_checksum              14100