Linkage Isomerism, Structure, and Reactivity Studies of Sulfenamide Complexes of Cobalt(III)
Margaret J. Sisley; Robert McDonald; Robert B. Jordan; Inorganic Chemistry 43 (2004) 5339–5350; doi:10.1021/ic0350584

data_4311797
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, Alberta T6G 2G2
  Canada
;
_publ_contact_author_email       Bob.Jordan@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Prof. Robert B. Jordan'
_publ_contact_author_phone       1(780)4925551
_publ_section_title
;
 Linkage Isomerism, Structure, and Reactivity Studies of Sulfenamide
 Complexes of Cobalt(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5339
_journal_page_last               5350
_journal_paper_doi               10.1021/ic0350584
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C7 H25 Cl2 Co N6 O11 S'
_chemical_formula_weight         531.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                90.00
_cell_angle_beta                 113.513(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4908(4)
_cell_length_b                   14.1916(5)
_cell_length_c                   8.4937(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      27.82
_cell_volume                     938.49(8)
_computing_cell_refinement       'Siemens XSCANS (Siemens, 1994)'
_computing_data_collection       'Siemens XSCANS (Siemens, 1994)'
_computing_data_reduction        'Siemens XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'Siemens SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4/RA'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2741
_diffrn_reflns_theta_max         57.11
_diffrn_reflns_theta_min         5.68
_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.482
_exptl_absorpt_correction_T_max  0.4696
_exptl_absorpt_correction_T_min  0.0655
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_refine_diff_density_max         .949
_refine_diff_density_min         -.439
_refine_diff_density_rms         .096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0881P)^2^+1.4018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1148
_refine_ls_wR_factor_obs         0.1135
_reflns_number_observed          2375
_reflns_number_total             2443
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic0350584si20030905_022632_1.cif
_cod_data_source_block           rbj9805
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0881P)^2^+1.4018P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0881P)^2^+1.4018P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        938.49(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4311797