3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium bis(benzene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III)
Liu, Guang-Xiang; Acta Crystallographica Section E 68 (2012) m407–; doi:10.1107/S1600536812009828

data_2234384
_publ_section_title
;
 3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium
 bis(benzene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(III)
;
_journal_coeditor_code           RZ2716
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m407
_journal_paper_doi               10.1107/S1600536812009828
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C14 H15 N2 O2) [Ni (C6 H4 S2)2]'
_chemical_formula_moiety         'C14 H15 N2 O2 +, C12 H8 Ni S4 -'
_chemical_formula_sum            'C26 H23 N2 Ni O2 S4'
_chemical_formula_weight         582.41
_chemical_name_systematic
;
3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium
bis(benzene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(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-97
_cell_angle_alpha                84.546(3)
_cell_angle_beta                 85.927(2)
_cell_angle_gamma                72.435(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6114(14)
_cell_length_b                   12.010(2)
_cell_length_c                   15.317(3)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      2.67
_cell_volume                     1327.5(4)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0002P)^2^+0.0986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2424
_reflns_number_total             4578
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2716.cif
_cod_data_source_block           I
_cod_database_code               2234384
_cod_database_fobs_code          2234384