Bis[1-(2,6-dichlorobenzyl)-3-methylpyrazin-1-ium] bis(maleonitriledithiolato)nickelate(II)
Yu, Shan-Shan; Xian, Hua; Tian, Zheng-Fang; Acta Crystallographica Section E 64 (2008) m1444–; doi:10.1107/S1600536808034776

data_2219908
_publ_section_title
;
 Bis[1-(2,6-dichlorobenzyl)-3-methylpyrazin-1-ium]
 bis(maleonitriledithiolato)nickelate(II)
;
_journal_coeditor_code           IS2350
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1444
_journal_paper_doi               10.1107/S1600536808034776
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C12 H11 Cl2 N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C12 H11 Cl2 N2 +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C32 H22 Cl4 N8 Ni S4'
_chemical_formula_weight         847.33
_chemical_name_systematic
;
Bis[1-(2,6-dichlorobenzyl)-3-methylpyrazin-1-ium]
bis(maleonitriledithiolato)nickelate(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.243(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.081(2)
_cell_length_b                   20.238(5)
_cell_length_c                   10.489(2)
_cell_measurement_reflns_used    773
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.238
_cell_measurement_theta_min      2.608
_cell_volume                     1796.7(7)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8822
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.7323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2170
_reflns_number_total             3159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2350.cif
_cod_data_source_block           I
_cod_original_cell_volume        1796.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219908
_cod_database_fobs_code          2219908