1-(3,4-Dichlorobenzyl)pyridinium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III)
Liu, Guang-Xiang; Acta Crystallographica Section E 67 (2011) m1570–; doi:10.1107/S160053681104267X

data_2232455
_publ_section_title
;
 1-(3,4-Dichlorobenzyl)pyridinium
 bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(III)
;
_journal_coeditor_code           RZ2651
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1570
_journal_paper_doi               10.1107/S160053681104267X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C12 H10 Cl2 N) [Ni (C3 S5)2]'
_chemical_formula_moiety         'C12 H10 Cl2 N +, C6 Ni S10 -'
_chemical_formula_sum            'C18 H10 Cl2 N Ni S10'
_chemical_formula_weight         690.48
_chemical_name_systematic
;
1-(3,4-Dichlorobenzyl)pyridinium
bis(2-sulfanylidene-1,3-dithiole-4,5-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                82.8140(10)
_cell_angle_beta                 88.8540(10)
_cell_angle_gamma                76.6440(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3711(11)
_cell_length_b                   11.7210(14)
_cell_length_c                   11.9640(14)
_cell_measurement_reflns_used    5426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.23
_cell_volume                     1268.5(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9520
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.337
_refine_ls_extinction_coef       0.0118(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0370P)^2^+0.5172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                4083
_reflns_number_total             4692
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2651.cif
_cod_data_source_block           I
_cod_database_code               2232455
_cod_database_fobs_code          2232455