4-Cyano-1-(4-nitrobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
Li, Kai-Hui; Lei, Qing-Duo; Mei, Chong-Zhen; Acta Crystallographica Section E 66 (2010) m1311–; doi:10.1107/S1600536810037426

data_2228107
_publ_section_title
;
 4-Cyano-1-(4-nitrobenzyl)pyridinium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
;
_journal_coeditor_code           XU5018
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1311
_journal_paper_doi               10.1107/S1600536810037426
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C13 H10 N3 O2) [Ni (C3 S5)2]'
_chemical_formula_moiety         'C13 H10 N3 O2, C6 Ni S10'
_chemical_formula_sum            'C19 H10 N3 Ni O2 S10'
_chemical_formula_weight         691.61
_chemical_name_systematic
;
4-Cyano-1-(4-nitrobenzyl)pyridinium
bis(2-thioxo-1,3-dithiole-4,5-dithiolato-
\k^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(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                 106.181(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4896(17)
_cell_length_b                   25.789(5)
_cell_length_c                   12.043(3)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.313
_cell_measurement_theta_min      2.366
_cell_volume                     2532.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.7935
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0387P)^2^+0.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3343
_reflns_number_total             4423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5018.cif
_cod_data_source_block           I
_cod_original_cell_volume        2532.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228107
_cod_database_fobs_code          2228107