<i>trans</i>-Bis(thiocyanato-κ<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)–3,4,5-trimethyl-1<i>H</i>-pyrazole (1/1)
Hossaini Sadr, Moayad; Engle, James T.; Ziegler, Christopher J.; Soltani, Behzad; Mousavi, Zahra; Acta Crystallographica Section E 67 (2011) m1603–m1604; doi:10.1107/S1600536811041419

data_2232474
_publ_section_title
;
 <i>trans</i>-Bis(thiocyanato-\k<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)--3,4,5-trimethyl-1<i>H</i>-pyrazole
 (1/1)
;
_journal_coeditor_code           TK2796
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1603
_journal_page_last               m1604
_journal_paper_doi               10.1107/S1600536811041419
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (N C S)2 (C6 H10 N2)4], C6 H10 N2'
_chemical_formula_moiety         'C26 H40 N10 Ni S2, C6 H10 N2'
_chemical_formula_sum            'C32 H50 N12 Ni S2'
_chemical_formula_weight         725.67
_chemical_name_systematic
'<i>trans</i>-Bis(thiocyanato-\k<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)--3,4,5-trimethyl-1<i>H</i>-pyrazole (1/1)'
_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                101.815(15)
_cell_angle_beta                 98.817(16)
_cell_angle_gamma                107.895(11)
_cell_formula_units_Z            2
_cell_length_a                   8.640(8)
_cell_length_b                   12.561(11)
_cell_length_c                   19.30(2)
_cell_measurement_reflns_used    2348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.22
_cell_volume                     1898(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                4497
_reflns_number_total             6625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2796.cif
_cod_data_source_block           I
_cod_database_code               2232474
_cod_database_fobs_code          2232474