A Stable Sulfonato–Cobalt(III) Complex: Δ-[Co{OS(O)~2~CH~2~CH~2~NH~2~-<i>N</i>,<i>O</i>}(en)~2~](ClO~4~)~2~
Murata, Mayumi; Masaaki Kojima; Masakazu Kita; Setsuo Kashino; Yuzo Yoshikawa; Acta Crystallographica Section C 53 (1997) 1761–1762; doi:10.1107/S0108270197010032

data_2006867
_publ_section_title
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 A Stable Sulfonato--Cobalt(III) Complex:
 \D-[Co{OS(O)~2~CH~2~CH~2~NH~2~-<i>N</i>,<i>O</i>}(en)~2~](ClO~4~)~2~
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1761
_journal_page_last               1762
_journal_paper_doi               10.1107/S0108270197010032
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co(C2 H6 NO3 S)(C2 H8 N2)2](ClO4)2'
_chemical_formula_moiety         'C6 H22 Co N5 O3 S 2+, Cl2 O8'
_chemical_formula_sum            'C6 H22 Cl2 Co N5 O11 S'
_chemical_formula_weight         502.17
_chemical_name_systematic
'(2--aminoethanesulfonato--N,O)bis(ethylenediamine)--Cobalt(III) perchlorate'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.37
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.0750(10)
_cell_length_b                   11.282(2)
_cell_length_c                   9.1910(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     893.1(2)
_computing_cell_refinement       MSC/AFC_Diffractometer_Control_Software
_computing_data_collection
MSC/AFC_Diffractometer_Control_Software_(Rigaku_Corporation,_1990)
_computing_data_reduction        TEXSAN_(Molecular_Structure_Corporation,_1985)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    MITHRIL_(Gilmore,_1984)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4343
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN; Molecular_Structure_Corporation,_1985)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .029
_refine_ls_shift/su_max          0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .028
_reflns_number_observed          3740
_reflns_number_total             4098
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            oa1028.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H22 Cl2 Co N5 O11 S '
_cod_database_code               2006867