Bis[(<i>E</i>)-1-(3,4-dichlorobenzylideneamino)-4-methylpyridinium] bis(maleonitriledithiolato)nickelate(II)
Liu, Jian-Lan; Yao, Bing-Qian; Liu, Qi; Zhang, Shao-Ming; Acta Crystallographica Section E 65 (2009) m203–m204; doi:10.1107/S1600536809001159

data_2220826
_publ_section_title
;
 Bis[(<i>E</i>)-1-(3,4-dichlorobenzylideneamino)-4-methylpyridinium]
 bis(maleonitriledithiolato)nickelate(II)
;
_journal_coeditor_code           HK2608
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m203
_journal_page_last               m204
_journal_paper_doi               10.1107/S1600536809001159
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C13 H11 Cl2 N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C13 H11 Cl2 N2 +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C34 H22 Cl4 N8 Ni S4'
_chemical_formula_weight         871.37
_chemical_name_common
;
Bis[(<i>E</i>)-1-(3,4-dichlorobenzylideneamino)-4-methylpyridinium]
bis(maleonitriledithiolato)nickelate(II)
;
_chemical_name_systematic
;
Bis[(<i>E</i>)-1-(3,4-dichlorobenzylideneamino)-4-methylpyridinium]
bis(1,2-dicyano-1,2-ethylenedithiolato)nickelate(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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7054(10)
_cell_length_b                   13.8664(13)
_cell_length_c                   12.5043(12)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.13
_cell_volume                     1846.7(3)
_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      296(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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15877
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0328
_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^)+(0.044P)^2^+0.5603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3611
_reflns_number_total             4273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2608.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220826
_cod_database_fobs_code          2220826