Bis(thiosemicarbazide)nickel(II) bis[2-(thiosemicarbazonomethyl)benzenesulfonate] dihydrate
Zhang, Wei; Chen, Yuan-Tao; Acta Crystallographica Section E 65 (2009) m774–; doi:10.1107/S1600536809022144

data_2222208
_publ_section_title
;
 Bis(thiosemicarbazide)nickel(II)
 bis[2-(thiosemicarbazonomethyl)benzenesulfonate] dihydrate
;
_journal_coeditor_code           AT2808
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m774
_journal_paper_doi               10.1107/S1600536809022144
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C H5 N3 S1)2] (C8 H8 N3 O3 S2)2, 2H2 O'
_chemical_formula_moiety
'C2 H10 N6 Ni S2 2+, 2(C8 H8 N3 O3 S2 -), 2(H2 O)'
_chemical_formula_sum            'C18 H30 N12 Ni O8 S6'
_chemical_formula_weight         793.61
_chemical_name_systematic
;
Bis(thiosemicarbazide)nickel(II)
bis[2-(thiosemicarbazonomethyl)benzenesulfonate]
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.670(2)
_cell_angle_beta                 77.6110(10)
_cell_angle_gamma                75.1770(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3853(8)
_cell_length_b                   9.9043(11)
_cell_length_c                   11.3140(18)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.254
_cell_measurement_theta_min      2.81
_cell_volume                     781.40(17)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4091
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.4266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2268
_reflns_number_total             2717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2808.cif
_cod_data_source_block           I
_cod_database_code               2222208
_cod_database_fobs_code          2222208