Hexaaquanickel(II) bis(4-aminobenzenesulfonate)
Zhong, H.; Zhong, Q. Y.; Xie, H.-L.; Luo, C.-J.; Acta Crystallographica Section E 63 (2007) m2913–m2914; doi:10.1107/S1600536807054372

data_2216192
_publ_section_title
;
 Hexaaquanickel(II) bis(4-aminobenzenesulfonate)
;
_journal_coeditor_code           AT2449
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2913
_journal_page_last               m2914
_journal_paper_doi               10.1107/S1600536807054372
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (H2 O1)6] (C6 H6 N O3 S)2'
_chemical_formula_moiety         'H12 Ni O6 2+, 2(C6 H6 N O3 S -)'
_chemical_formula_sum            'C12 H24 N2 Ni O12 S2'
_chemical_formula_weight         511.16
_chemical_name_systematic
;
Hexaaquanickel(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                 91.971(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8971(11)
_cell_length_b                   6.301(2)
_cell_length_c                   25.2038(13)
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.932
_cell_measurement_theta_min      2.269
_cell_volume                     1094.7(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  0.0235
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6665
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8039
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0447P)^2^+0.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1848
_reflns_number_total             2132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2449.cif
_cod_data_source_block           I
_cod_original_cell_volume        1094.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216192
_cod_database_fobs_code          2216192