The First Oxygen-Bonded Sulfenate Ion: Crystal and Molecular Structures of Bis(ethylenediamine)(2-pyridinesulfenato-O)cobalt(III) and Bis(ethylenediamine)(2-pyridinesulfinato-O)cobalt(III)
W. G. Jackson; A. F. M. M. Rahman; D. C. Craig; Inorganic Chemistry 42 (2003) 383–388; doi:10.1021/ic020207o

data_4312912
_publ_section_title
;
 The First Oxygen-Bonded Sulfenate Ion: Crystal and Molecular Structures
 of Bis(ethylenediamine)(2-pyridinesulfenato-O)cobalt(III) and
 Bis(ethylenediamine)(2-pyridinesulfinato-O)cobalt(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              383
_journal_page_last               388
_journal_paper_doi               10.1021/ic020207o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C9 H20 Co N5 O S 2+,2(Cl O4 1-)'
_chemical_formula_sum            'C9 H20 Cl2 Co N5 O9 S'
_chemical_formula_weight         504.2
_chemical_name_systematic
;
1-rac-[Co(en)2(py-SO1.00-O](ClO4)2
;
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                75.73(2)
_cell_angle_beta                 84.80(2)
_cell_angle_gamma                84.92(2)
_cell_formula_units_Z            2
_cell_length_a                   9.231(2)
_cell_length_b                   9.383(2)
_cell_length_c                   11.253(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      23
_cell_measurement_theta_min      20
_cell_volume                     938.5(4)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3504
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             516.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2952
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                2952
_reflns_number_total             3284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic020207o_s1.cif
_cod_data_source_block           DDAN3(1)
_cod_database_code               4312912