1-(4-Bromo-2-fluorobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
Zhang, Peng; Li, Kaihui; Mei, Chongzhen; Acta Crystallographica Section E 66 (2010) m1367–; doi:10.1107/S1600536810039334

data_2227637
_publ_section_title
;
 1-(4-Bromo-2-fluorobenzyl)pyridinium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
;
_journal_coeditor_code           HY2356
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1367
_journal_paper_doi               10.1107/S1600536810039334
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C12 H10 Br F N) [Ni (C3 S5)2]'
_chemical_formula_moiety         'C12 H10 Br F N, C6 Ni S10'
_chemical_formula_sum            'C18 H10 Br F N Ni S10'
_chemical_formula_weight         718.56
_chemical_name_systematic
;
1-(4-Bromo-2-fluorobenzyl)pyridinium
bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
;
_space_group_IT_number           1
_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                65.953(4)
_cell_angle_beta                 77.592(4)
_cell_angle_gamma                88.498(4)
_cell_formula_units_Z            1
_cell_length_a                   6.2952(15)
_cell_length_b                   9.716(2)
_cell_length_c                   11.482(3)
_cell_measurement_reflns_used    617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.172
_cell_measurement_theta_min      3.471
_cell_volume                     624.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_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            3111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.6431
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.523
_refine_ls_abs_structure_details 'Flack (1983); 456 Friedel pairs'
_refine_ls_abs_structure_Flack   0.364(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2434
_reflns_number_total             2619
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2356.cif
_cod_data_source_block           I
_cod_database_code               2227637
_cod_database_fobs_code          2227637