Diaquabis(4-oxidopyridinium-3-sulfonato-κ^2^<i>O</i>,<i>O</i>')cobalt(II) hexahydrate
Zhi-Biao Zhu; Shan Gao; Li-Hua Huo; Hui Zhao; Acta Crystallographica Section E 63 (2007) m3126–m3127; doi:10.1107/S1600536807059338

data_2216692
_publ_section_title
;
 Diaquabis(4-oxidopyridinium-3-sulfonato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
 hexahydrate
;
_journal_coeditor_code           NG2374
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3126
_journal_page_last               m3127
_journal_paper_doi               10.1107/S1600536807059338
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H4 N1 O4 S)2 (H2 O)2] , 6H2 O'
_chemical_formula_moiety         'C10 H12 Co N2 O10 S2 , 6H2 O'
_chemical_formula_sum            'C10 H24 Co N2 O16 S2'
_chemical_formula_weight         551.36
_chemical_name_systematic
;
Diaqua(4-oxidopyridinium-3-sulfonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
hexahydrate
;
_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           SHELXL97
_cell_angle_alpha                90.97(3)
_cell_angle_beta                 110.17(3)
_cell_angle_gamma                106.65(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7825(16)
_cell_length_b                   8.4697(17)
_cell_length_c                   8.7952(18)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     517.0(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5086
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8246
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0657P)^2^+0.2777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2180
_reflns_number_total             2344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2374.cif
_cod_data_source_block           I
_cod_database_code               2216692
_cod_database_fobs_code          2216692