[Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II)
Shalamzari, Mohammad Safi; Gurbanov, Atash V.; Heidic, Seykens; Kia, Reza; Behrouzi, Shabnam; Acta Crystallographica Section E 69 (2013) m322–; doi:10.1107/S1600536813012816

data_2238048
_publ_section_title
;
 [Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II)
;
_journal_coeditor_code           SU2598
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m322
_journal_paper_doi               10.1107/S1600536813012816
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C8 H14 N6 S2)]'
_chemical_formula_moiety         'C8 H14 N6 Ni S2'
_chemical_formula_sum            'C8 H14 N6 Ni S2'
_chemical_formula_weight         317.08
_chemical_melting_point_lt       468
_chemical_name_systematic
;
[Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II)
;
_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                69.7200(10)
_cell_angle_beta                 75.2140(10)
_cell_angle_gamma                85.6930(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8928(3)
_cell_length_b                   8.0378(3)
_cell_length_c                   11.0889(4)
_cell_measurement_reflns_used    4799
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.67
_cell_volume                     637.96(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7275
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.7105
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0381P)^2^+0.1248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                2833
_reflns_number_total             3078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2598.cif
_cod_data_source_block           I
_cod_database_code               2238048
_cod_database_fobs_code          2238048