3-Methyl-1-(1-phenylethyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III)
Chun-Lin Ni; Ming-Guo Liu; Acta Crystallographica Section E 62 (2006) m1751–m1753; doi:10.1107/S1600536806025281

data_2209842
_publ_section_title
;
 3-Methyl-1-(1-phenylethyl)pyridinium
 bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III)
;
_journal_coeditor_code           GK2018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1751
_journal_page_last               m1753
_journal_paper_doi               10.1107/S1600536806025281
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C14 H16 N) [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         'C14 H16 N + , C8 N4 Ni S4 -'
_chemical_formula_sum            'C22 H16 N5 Ni S4'
_chemical_formula_weight         537.35
_chemical_name_systematic
;
3-Methyl-1-(1-phenylethyl)pyridinium
bis(1,2-dicyanoethene-1,2-dithiolato)nickel(III)
;
_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-2000
_cell_angle_alpha                79.960(11)
_cell_angle_beta                 81.661(10)
_cell_angle_gamma                80.280(11)
_cell_formula_units_Z            4
_cell_length_a                   7.006(2)
_cell_length_b                   14.897(4)
_cell_length_c                   23.997(6)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.60
_cell_volume                     2413.5(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                5250
_reflns_number_total             8337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2018.cif
_cod_data_source_block           I
_cod_database_code               2209842
_cod_database_fobs_code          2209842