1-(2-Fluorobenzylideneamino)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
Zhang, Hui; Zhou, Quan; Hu, Fengkai; Xu, Han; Chang, Guanru; Acta Crystallographica Section E 65 (2009) m599–; doi:10.1107/S1600536809015360

data_2221764
_publ_section_title
;
 1-(2-Fluorobenzylideneamino)pyridinium
 bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
;
_journal_coeditor_code           LH2806
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m599
_journal_paper_doi               10.1107/S1600536809015360
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C12 H10 F N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C12 H10 F N2 +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C32 H20 F2 N8 Ni S4'
_chemical_formula_weight         741.51
_chemical_name_systematic
;
1-(2-Fluorobenzylideneamino)pyridinium
bis(1,2-dicyanoethene-1,2-dithiolato)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.326(3)
_cell_angle_beta                 77.202(4)
_cell_angle_gamma                85.448(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9248(13)
_cell_length_b                   9.1774(15)
_cell_length_c                   11.1526(18)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.87
_cell_volume                     788.4(2)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4282
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.7323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1785
_reflns_number_total             3030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2806.cif
_cod_data_source_block           I
_cod_database_code               2221764
_cod_database_fobs_code          2221764