Bis(4-dimethylamino-1-ethylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
Yu, Shan-Shan; Zhou, Hong; Ren, Xiao-Ming; Acta Crystallographica Section E 68 (2012) m395–; doi:10.1107/S1600536812008161

data_2234421
_publ_section_title
;
 Bis(4-dimethylamino-1-ethylpyridinium)
 bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(II)
;
_journal_coeditor_code           TK5062
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m395
_journal_paper_doi               10.1107/S1600536812008161
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C9 H15 N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C9 H15 N2 +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C26 H30 N8 Ni S4'
_chemical_formula_weight         641.55
_chemical_name_systematic
;
Bis(4-dimethylamino-1-ethylpyridinium)
bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')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           SHELXL-97
_cell_angle_alpha                108.243(3)
_cell_angle_beta                 100.034(3)
_cell_angle_gamma                107.830(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1468(14)
_cell_length_b                   9.3305(16)
_cell_length_c                   11.663(3)
_cell_measurement_temperature    296(2)
_cell_volume                     764.9(3)
_computing_cell_refinement       'SMART (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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5798
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0910P)^2^+0.1169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                2371
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5062.cif
_cod_data_source_block           I
_cod_original_cell_volume        765.0(3)
_cod_database_code               2234421
_cod_database_fobs_code          2234421