Bis[1-benzyl-4-(dimethylamino)pyridinium] bis(2,2-dicyanoethylene-1,1-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
Chu-Wen Feng; Xiang-Rong Li; Yong Hou; Chun-Lin Ni; Acta Crystallographica Section E 63 (2007) m1762–m1762; doi:10.1107/S1600536807025251

data_2213777
_publ_section_title
;
 Bis[1-benzyl-4-(dimethylamino)pyridinium]
 bis(2,2-dicyanoethylene-1,1-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(II)
;
_journal_coeditor_code           GK2073
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1762
_journal_page_last               m1762
_journal_paper_doi               10.1107/S1600536807025251
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C14 H17 N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C14 H17 N2), C8 N4 Ni S4'
_chemical_formula_sum            'C36 H34 N8 Ni S4'
_chemical_formula_weight         765.66
_chemical_name_systematic
;
Bis[1-benzyl-4-(dimethylamino)pyridinium]
bis(2,2-dicyanoethylene-1,1-dithiolato-\k^2^S,S')nickelate(II)
;
_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           SHELXL97
_cell_angle_alpha                76.134(2)
_cell_angle_beta                 78.312(2)
_cell_angle_gamma                68.834(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0456(12)
_cell_length_b                   9.6829(15)
_cell_length_c                   13.202(2)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.29
_cell_volume                     923.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2431
_reflns_number_total             3180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2073.cif
_cod_data_source_block           I
_cod_database_code               2213777
_cod_database_fobs_code          2213777