Pentacoordinate Cobalt(III) Thiolate and Nitrosyl Tropocoronand Compounds
Katherine J. Franz; Linda H. Doerrer; Bernhard Spingler; Stephen J. Lippard; Inorganic Chemistry 40 (2001) 3774–3780; doi:10.1021/ic010181l

data_4319987
_publ_section_title
;
 Pentacoordinate Cobalt(III) Thiolate and Nitrosyl Tropocoronand Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3774
_journal_page_last               3780
_journal_paper_doi               10.1021/ic010181l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C35 H34 Co F5 N4 S'
_chemical_formula_weight         696.65
_chemical_name_common            '[Co((SC6F5)(TC-4,4)]'
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.055(5)
_cell_angle_beta                 89.469(5)
_cell_angle_gamma                77.928(5)
_cell_formula_units_Z            2
_cell_length_a                   9.532(5)
_cell_length_b                   13.290(5)
_cell_length_c                   13.449(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1572.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    2117804.0000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7291
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                4399
_reflns_number_total             6503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010181l_2.cif
_cod_data_source_block           new
_cod_database_code               4319987