Bis[1-(4-nitrobenzyl)pyridinium] bis(2,2-dicyanoethylene-1,1-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
Liu, Ming-Guo; Li, Xiao-Yan; Lin, Li-Fa; Ni, Chun-Lin; Acta Crystallographica Section E 62 (2006) m2919–m2921; doi:10.1107/S1600536806041973

data_2210871
_publ_section_title
;
 Bis[1-(4-nitrobenzyl)pyridinium]
 bis(2,2-dicyanoethylene-1,1-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(II)
;
_journal_coeditor_code           BH2049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2919
_journal_page_last               m2921
_journal_paper_doi               10.1107/S1600536806041973
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C12 H11 N2 O2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2C12 H11 N2 O2 +, C8 N4 Ni S4 2-'
_chemical_formula_sum            'C32 H22 N8 Ni O4 S4'
_chemical_formula_weight         769.53
_chemical_name_systematic
;
Bis[1-(4-nitrobenzyl)pyridinium]
bis(2,2-dicyanoethylene-1,1-dithiolato-\k^2^S,S')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2000
_cell_angle_alpha                90.00
_cell_angle_beta                 100.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8250(10)
_cell_length_b                   12.0920(10)
_cell_length_c                   14.660(2)
_cell_measurement_reflns_used    607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.470
_cell_measurement_theta_min      2.697
_cell_volume                     1714.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0536
_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^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1649
_reflns_number_total             3017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210871
_cod_database_fobs_code          2210871