Reaction of Thiols with N-Bonded Sulfenamide Complexes of Cobalt(III): Steric Effect and Reaction Pathway
Sisley, Margaret J.; Ferguson, Michael J.; Jordan, Robert B.; Inorganic Chemistry 44 (2005) 293–299; doi:10.1021/ic048926l

data_4308404
_publ_section_title
;
 Reaction of Thiols with N-Bonded Sulfenamide Complexes of Cobalt(III):
 Steric Effect and Reaction Pathway
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1021/ic048926l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C9 H27 Co N6 O2 S, 3.5(H2 O), 2(Br)'
_chemical_formula_sum            'C9 H34 Br2 Co N6 O5.5 S'
_chemical_formula_weight         565.23
_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           'manual editing of SHELXL template'
_cell_angle_alpha                100.938(2)
_cell_angle_beta                 91.761(2)
_cell_angle_gamma                111.092(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4937(12)
_cell_length_b                   12.9888(13)
_cell_length_c                   14.2417(14)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.353
_cell_measurement_theta_min      2.163
_cell_volume                     2104.7(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11241
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.744
_exptl_absorpt_correction_T_max  0.7973
_exptl_absorpt_correction_T_min  0.3718
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                5206
_reflns_number_total             8189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048926lsi20040805_014943.cif
_cod_data_source_block           IP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_formula_sum        'C9 H34 Br2 Co N6 O5.50 S'
_cod_database_code               4308404