Crystal structure of bis[1-(naphthalen-1-ylmethyl)pyridinium] bis(2,2-dicyanoethene-1,1-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
Zhang, Miao; Xiong, Xu-Jie; Acta Crystallographica Section E 70 (2014) 115–117; doi:10.1107/S1600536814017012

data_2239814
_publ_section_title
;
 Crystal structure of bis[1-(naphthalen-1-ylmethyl)pyridinium]
 bis(2,2-dicyanoethene-1,1-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(II)
;
_journal_coeditor_code           KP2472
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              115
_journal_page_last               117
_journal_paper_doi               10.1107/S1600536814017012
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C16 H14 N)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C16 H14 N +), C8 N4 Ni S4 2-'
_chemical_formula_structural     'C40 H28 N6 Ni S4'
_chemical_formula_sum            'C40 H28 N6 Ni S4'
_chemical_formula_weight         779.63
_chemical_name_systematic
;
Bis[1-(naphthalen-1-ylmethyl)pyridinium]
bis(2,2-dicyanoethene-1,1-dithiolato-\k^2^<i>S</i>,<i>S</i>')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-1997
_cell_angle_alpha                90.00
_cell_angle_beta                 91.808(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.876(3)
_cell_length_b                   9.025(3)
_cell_length_c                   17.465(5)
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.54
_cell_volume                     1871.0(9)
_computing_cell_refinement       'SMART (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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9345
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2000)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0460P)^2^+0.1262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2228
_reflns_number_total             3283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2472sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239814
_cod_database_fobs_code          2239814