C-H bond activation and S-atom transfer from cobalt(iii) thiolate and isothiocyanate complexes.
Xu, Hongwei; Williard, Paul G.; Bernskoetter, Wesley H.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14696–14700; doi:10.1039/c4dt01823k

data_7032111
_publ_section_title
;
 C-H bond activation and S-atom transfer from cobalt(iii) thiolate and
 isothiocyanate complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14696
_journal_page_last               14700
_journal_paper_doi               10.1039/c4dt01823k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C12 H33 Co N P3 S'
_chemical_formula_weight         375.29
_chemical_name_common            wb20mad14
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.6020(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8277(3)
_cell_length_b                   13.5957(5)
_cell_length_c                   15.9916(6)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    183.(2)
_cell_measurement_theta_max      29.2709
_cell_measurement_theta_min      2.5484
_cell_volume                     1918.54(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      183.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24335
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light gold-brown'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.4818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                3648
_reflns_number_total             3913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01823k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7032110--7032112.cif.'
_cod_database_code               7032111
_shelx_res_checksum              64209