<i>N</i>-Benzylpyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickel(III)
Guo-Zhong Yang; Li Yao; Xue-Yu Cui; Acta Crystallographica Section E 62 (2006) m2963–m2964; doi:10.1107/S1600536806042140

data_2210898
_publ_section_title
;
 <i>N</i>-Benzylpyridinium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickel(III)
;
_journal_coeditor_code           BT2199
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2963
_journal_page_last               m2964
_journal_paper_doi               10.1107/S1600536806042140
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C12 H12 N) [Ni (C3 S5)2]'
_chemical_formula_moiety         'C12 H12 N +, C6 Ni S10 -'
_chemical_formula_sum            'C18 H12 N Ni S10'
_chemical_formula_weight         621.68
_chemical_name_systematic
;
N-Benzylpyridinium
bis(2-thioxo-1,3-dithiole-4,5-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
_cell_angle_alpha                82.013(4)
_cell_angle_beta                 77.688(4)
_cell_angle_gamma                73.750(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1539(18)
_cell_length_b                   10.825(2)
_cell_length_c                   12.521(3)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.007
_cell_measurement_theta_min      2.471
_cell_volume                     1159.6(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                2635
_reflns_number_total             4017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2199.cif
_cod_data_source_block           I
_cod_database_code               2210898
_cod_database_fobs_code          2210898