Bis[1-(3-cyanobenzyl)-3-methylpyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
Tian, Zheng-Fang; Li, Yi-Zhi; Meng, Qing-Jin; Liu, San-Hui; Ji, Xing-Xiang; Acta Crystallographica Section E 60 (2004) m396–m398; doi:10.1107/S1600536804005616

data_2203454
_publ_section_title
;
 Bis[1-(3-cyanobenzyl)-3-methylpyrazinium]
 bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536804005616
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C13 H12 N3)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2C13 H12 N3 1+, C8 N4 Ni S4 2-'
_chemical_formula_sum            'C34 H24 N10 Ni S4'
_chemical_formula_weight         759.58
_chemical_name_systematic
;
Bis[1-(3-cyanobenzyl)-3-methylpyrazinium]
bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.831(2)
_cell_length_b                   14.220(2)
_cell_length_c                   14.256(2)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.72
_cell_volume                     1743.6(5)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9111
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0549
_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^)+(0.06P)^2^+1.99P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                2473
_reflns_number_total             3401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203454
_cod_database_fobs_code          2203454