Transition metal complexes with thiosemicarbazide-based ligands. XLII. Bis(<i>S</i>-methylisothiosemicarbazido-<i>N</i>^1^,<i>N</i>^4^)bis(pyrazole-<i>N</i>^2^)nickel(II) diiodide
Bogdanović, Goran A.; Leovac, Vukadin M.; Novaković, Sladjana B.; Češljević, Valerija I.; Spasojević-de Biré, Anne; Acta Crystallographica Section C 57 (2001) 1138–1140; doi:10.1107/S010827010100991X

data_2012277
_publ_section_title
;Transition metal complexes with thiosemicarbazide-based ligands. XLII.
 Bis(<i>S</i>-methylisothiosemicarbazido-<i>N</i>^1^,<i>N</i>^4^)bis(pyrazole-<i>N</i>^2^)nickel(II)
 diiodide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1138
_journal_page_last               1140
_journal_paper_doi               10.1107/S010827010100991X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C2 H7 N3 S)2 (C3 H4 N2)2] I2'
_chemical_formula_moiety         'C10 H22 N10 Ni S2, 2(I)'
_chemical_formula_sum            'C10 H22 I2 N10 Ni S2'
_chemical_formula_weight         659.0
_chemical_name_systematic
;
bis(S-methylisothiosemicarbazide-N^1^,N^4^)-bis(pyrazole-N^2^)-
nickel(II) iodide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.92(3)
_cell_angle_beta                 92.43(2)
_cell_angle_gamma                112.05(2)
_cell_formula_units_Z            1
_cell_length_a                   7.911(3)
_cell_length_b                   8.798(3)
_cell_length_c                   8.819(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      17.58
_cell_measurement_theta_min      13.17
_cell_volume                     549.1(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(3)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0137
_diffrn_reflns_av_sigmaI/netI    .0181
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2556
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  .4689
_exptl_absorpt_correction_T_min  .3612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Spek, 1990)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             318
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          .0401
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.5270P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0919
_refine_ls_wR_factor_ref         .0953
_reflns_number_gt                2119
_reflns_number_total             2378
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1529.cif
_cod_data_source_block           III
_cod_database_code               2012277
_cod_database_fobs_code          2012277