Bis(4-aminobenzenesulfonato-κ<i>N</i>)tetraaquanickel(II)
Jun Zhao; Zhen-Hua Dang; Yong-Jing Wang; Ya-Zhen Ye; Li Xu; Acta Crystallographica Section E 63 (2007) m1773–m1773; doi:10.1107/S1600536807025512

data_2213709
_publ_section_title
;
 Bis(4-aminobenzenesulfonato-\k<i>N</i>)tetraaquanickel(II)
;
_journal_coeditor_code           BV2057
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1773
_journal_page_last               m1773
_journal_paper_doi               10.1107/S1600536807025512
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C6 H2 O3 S)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H20 N2 Ni O10 S2'
_chemical_formula_sum            'C12 H20 N2 Ni O10 S2'
_chemical_formula_weight         475.13
_chemical_name_systematic
;
Bis(4-aminobenzenesulfonato-\kN)tetraaquanickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.593(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.800(11)
_cell_length_b                   6.450(3)
_cell_length_c                   13.566(7)
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0426
_cell_volume                     1744.2(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6482
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+10.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1722
_reflns_number_total             1997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2057.cif
_cod_data_source_block           I
_cod_original_cell_volume        1744.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213709
_cod_database_fobs_code          2213709