2-Amino-1-(4-fluorobenzyl)pyridinium bis(1,2-dicyanoethane-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III)
Chun-Lin Ni; Jia-Rong Zhou; Acta Crystallographica Section E 63 (2007) m959–m961; doi:10.1107/S1600536807009221

data_2213005
_publ_section_title
;
 2-Amino-1-(4-fluorobenzyl)pyridinium
 bis(1,2-dicyanoethane-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(III)
;
_journal_coeditor_code           SJ2230
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m959
_journal_page_last               m961
_journal_paper_doi               10.1107/S1600536807009221
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H12 F N2) [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         'C12 H12 F N2 +, C8 N4 Ni S4 -'
_chemical_formula_sum            'C20 H12 F N6 Ni S4'
_chemical_formula_weight         542.31
_chemical_name_systematic
;
2-amino-1-(4-fluorobenzyl)pyridinium
bis(1,2-dicyanoethane-1,2-dithiolato-\k^2^S,S')nickelate(III)
;
_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-2000
_cell_angle_alpha                90.00
_cell_angle_beta                 99.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5770(10)
_cell_length_b                   12.788(2)
_cell_length_c                   23.542(3)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.37
_cell_volume                     2251.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3160
_reflns_number_total             3944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213005
_cod_database_fobs_code          2213005