3-Butyl-1-methyl-1<i>H</i>-imidazol-3-ium bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(III)
Yu, Shan-Shan; Acta Crystallographica Section E 67 (2011) m1726–; doi:10.1107/S1600536811046824

data_2232799
_publ_section_title
;
 3-Butyl-1-methyl-1<i>H</i>-imidazol-3-ium
 bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickel(III)
;
_journal_coeditor_code           IS2799
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1726
_journal_paper_doi               10.1107/S1600536811046824
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C8 H15 N2) [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         'C8 H15 N2 +, C8 N4 Ni S4 -'
_chemical_formula_sum            'C16 H15 N6 Ni S4'
_chemical_formula_weight         478.31
_chemical_name_systematic
;
3-Butyl-1-methyl-1<i>H</i>-imidazol-3-ium bis(1,2-dicyanoethene-1,2-dithiolato-
\k^2^<i>S</i>,<i>S</i>')nickel(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.463(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.650(2)
_cell_length_b                   7.3924(13)
_cell_length_c                   26.691(5)
_cell_measurement_reflns_used    778
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.238
_cell_measurement_theta_min      2.608
_cell_volume                     2097.5(7)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19183
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0319P)^2^+1.4061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3246
_reflns_number_total             3824
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2799.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2Ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232799
_cod_database_fobs_code          2232799