Hexaaquanickelate(II) bis(thiodiacetato-κ^3^<i>O,S,O</i>')nickel(II) tetrahydrate
Tian-Tian Pan; Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1376–m1378; doi:10.1107/S1600536805018982

data_2206191
_publ_section_title
;
 Hexaaquanickelate(II) bis(thiodiacetato-\k^3^<i>O,S,O</i>')nickel(II)
 tetrahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1376
_journal_page_last               m1378
_journal_paper_doi               10.1107/S1600536805018982
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (H2 O)6] [Ni (C4 H4 O4 S)2], 4H2 O'
_chemical_formula_moiety         'H12 Ni O6 2+, C8 H8 Ni O8 S2 2-, 4H2 O'
_chemical_formula_sum            'C8 H28 Ni2 O18 S2'
_chemical_formula_weight         593.84
_chemical_name_systematic
;
Hexaaquanickel(II) bis(thiodiacetato-\k^3^O,S,O')nickel(II) tetrahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 101.639(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8369(5)
_cell_length_b                   13.4729(3)
_cell_length_c                   8.9472(2)
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2224.00(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10303
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details 'Flack (1983), 2338 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.135(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.5706P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                4779
_reflns_number_total             4886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2206191
_cod_database_fobs_code          2206191