1-(2-Fluorobenzyl)quinolinium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III)
Shan, Wen-Wen; Zhang, Peng; Hu, Xi-Ying; Acta Crystallographica Section E 67 (2011) m634–; doi:10.1107/S1600536811014899

data_2230188
_publ_section_title
;
 1-(2-Fluorobenzyl)quinolinium
 bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(III)
;
_journal_coeditor_code           XU5187
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m634
_journal_paper_doi               10.1107/S1600536811014899
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C16 H13 F N) [Ni (C3 S5)2]'
_chemical_formula_moiety         'C16 H13 F N +, C6 Ni S10 -'
_chemical_formula_sum            'C22 H13 F N Ni S10'
_chemical_formula_weight         689.64
_chemical_name_systematic
;
1-(2-Fluorobenzyl)quinolinium
bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>,<i>S</i>')\
nickelate(III)
;
_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                76.103(4)
_cell_angle_beta                 81.491(6)
_cell_angle_gamma                81.491(6)
_cell_formula_units_Z            2
_cell_length_a                   8.740(3)
_cell_length_b                   12.464(4)
_cell_length_c                   12.464(4)
_cell_measurement_reflns_used    717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.651
_cell_volume                     1294.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6461
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7862
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2981
_reflns_number_total             4475
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5187.cif
_cod_data_source_block           I
_cod_original_cell_volume        1294.7(8)
_cod_database_code               2230188
_cod_database_fobs_code          2230188