Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-κ^2^<i>N</i>,<i>N</i>'}nickel(II) tetrahydrate
Li, Chao-Zhu; Huang, Xue-Ren; Acta Crystallographica Section E 68 (2012) m809–m810; doi:10.1107/S1600536812022179

data_2235338
_publ_section_title
;
 Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-\k^2^<i>N</i>,<i>N</i>'}nickel(II)
 tetrahydrate
;
_journal_coeditor_code           ZS2208
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m809
_journal_page_last               m810
_journal_paper_doi               10.1107/S1600536812022179
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C12 H9 N2 O3 S)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C24 H22 N4 Ni O8 S2, 4(H2 O)'
_chemical_formula_sum            'C24 H30 N4 Ni O12 S2'
_chemical_formula_weight         689.35
_chemical_name_systematic
;
Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-
\k^2^<i>N</i>,<i>N</i>'}nickel(II) tetrahydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.865(2)
_cell_length_b                   11.5310(18)
_cell_length_c                   18.860(3)
_cell_measurement_reflns_used    5315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.07
_cell_volume                     3015.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16541
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), 2540 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0792P)^2^+0.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4983
_reflns_number_total             5315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2208.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_database_code               2235338
_cod_database_fobs_code          2235338