The unusual hydridicity of a cobalt bound Si-H moiety.
Kim, Jin; Kim, Yujeong; Sinha, Indranil; Park, Koeun; Kim, Sun Hee; Lee, Yunho; Chemical communications (Cambridge, England) 52 (2016) 9367–9370; doi:10.1039/c6cc03983a

data_7124705
_publ_section_title
;
 The unusual hydridicity of a cobalt bound Si-H moiety.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9367
_journal_page_last               9370
_journal_paper_doi               10.1039/c6cc03983a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C30 H42 Br2 Co P2 Si'
_chemical_formula_sum            'C30 H42 Br2 Co P2 Si'
_chemical_formula_weight         710.41
_chemical_name_common            (PhSiHP2)CoBr2
_chemical_name_systematic        (PhSiHP2)CoBr2
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.891(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.387(3)
_cell_length_b                   11.5644(17)
_cell_length_c                   15.641(2)
_cell_measurement_reflns_used    44908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.465
_cell_measurement_theta_min      2.805
_cell_volume                     3140.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44908
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             1448
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.487
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1175
_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^)+91.3849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4325
_reflns_number_total             6149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03983a2.cif
_cod_data_source_block           N0268A-8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3140.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7124705
_shelx_estimated_absorpt_t_min   0.356
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2013-4
_shelx_res_checksum              61045
_solvent_exptl_crystal_recrystallization_method THF/Pentane