Hexaaquacobalt(II) bis(4-aminobenzenesulfonate)
Zhong, H.; Xie, H.-L.; Luo, C.-J.; Acta Crystallographica Section E 63 (2007) m3054–; doi:10.1107/S1600536807058527

data_2216217
_publ_section_title
;
 Hexaaquacobalt(II) bis(4-aminobenzenesulfonate)
;
_journal_coeditor_code           AT2478
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3054
_journal_paper_doi               10.1107/S1600536807058527
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (H2 O)6] (C6 H6 N O3 S)2'
_chemical_formula_moiety         'Co H12 O6 2+, 2(C6 H6 N O3 S -)'
_chemical_formula_sum            'C12 H24 Co N2 O12 S2'
_chemical_formula_weight         511.38
_chemical_name_systematic
;
Hexaaquacobalt(II) bis(4-aminobenzenesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.005(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.110(2)
_cell_length_b                   6.1905(17)
_cell_length_c                   24.9016(11)
_cell_measurement_reflns_used    5606
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.446
_cell_measurement_theta_min      2.204
_cell_volume                     1095.9(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6730
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.4440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1869
_reflns_number_total             2164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2478.cif
_cod_data_source_block           I
_cod_original_cell_volume        1095.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216217
_cod_database_fobs_code          2216217