Diaquabis(dimethyl sulfoxide-κ<i>O</i>)bis(saccharinato-κ<i>N</i>)cobalt(II)
Potwana, Fezile S. W.; Van Zyl, Werner E.; Acta Crystallographica Section E 67 (2011) m1667–m1668; doi:10.1107/S1600536811045296

data_2232569
_publ_section_title
;
 Diaquabis(dimethyl
 sulfoxide-\k<i>O</i>)bis(saccharinato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           BR2180
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1667
_journal_page_last               m1668
_journal_paper_doi               10.1107/S1600536811045296
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C7 H4 N O3 S)2 (C2 H6 O S)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H24 Co N2 O10 S4'
_chemical_formula_sum            'C18 H24 Co N2 O10 S4'
_chemical_formula_weight         615.56
_chemical_name_common
;
Diaquabis(dimethyl sulfoxide-\k<i>O</i>)bis(saccharinato-\k<i>N</i>)cobalt(II)
;
_chemical_name_systematic
;
Diaquabis(dimethyl sulfoxide-\k<i>O</i>)bis(1,1,3-trioxo-2,3-
dihydro-1\l^6^,2-benzothiazol-2-ido-\k<i>N</i>)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.068(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2304(3)
_cell_length_b                   15.1418(6)
_cell_length_c                   7.8615(3)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.42
_cell_volume                     1205.75(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1.2\% \f scans and \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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5888
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.7527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.490
_refine_ls_extinction_coef       0.0082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2301
_reflns_number_total             3000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232569
_cod_database_fobs_code          2232569