Bis[4-(4-dimethylaminostyryl)-<i>N</i>-methylpyridinium] Bis[maleonitriledithiolato(2‒)-<i>S</i>,<i>S</i>']nickelate(II)
Fun, H.-K.; Sivakumar, K.; Shan, B.-Z.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 1152–1154; doi:10.1107/S0108270195016921

data_2004909
_publ_section_title
;
 Bis[4-(4-dimethylaminostyryl)-<i>N</i>-methylpyridinium]
 Bis[maleonitriledithiolato(2--)-<i>S</i>,<i>S</i>']nickelate(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_paper_doi               10.1107/S0108270195016921
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C16 H19 N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_sum            'C40 H38 N8 Ni S4'
_chemical_formula_weight         817.73
_chemical_name_systematic
;
Bis-4-{(p-dimethylamino)styryl}pyridinium bis(maleonitriledithiolate)
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'
_audit_creation_method           SHELXL
_cell_angle_alpha                103.360(10)
_cell_angle_beta                 92.140(10)
_cell_angle_gamma                101.700(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4380(10)
_cell_length_b                   15.332(2)
_cell_length_c                   17.722(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1917.9(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SHELXTL/PC (Sheldrick, 1990) by direct methods'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9967
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type
'empirical via \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.934
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0620P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_obs         0.0975
_reflns_number_observed          5642
_reflns_number_total             8120
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1233.cif
_cod_data_source_block           aspmt
_cod_database_code               2004909