1-(4-Bromobenzylmethyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III)
Liu, Guang-Xiang; Wang, Peng-Fei; Chen, You-Cun; Ren, Xiao-Ming; Acta Crystallographica Section E 62 (2006) m1787–m1789; doi:10.1107/S1600536806025931

data_2209880
_publ_section_title
;
 1-(4-Bromobenzylmethyl)pyridinium
 bis(benzene-1,2-dithiolato)nickelate(III)
;
_journal_coeditor_code           HK2072
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1787
_journal_page_last               m1789
_journal_paper_doi               10.1107/S1600536806025931
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C13 H13 Br N) [Ni (C6 H4 S2)2]'
_chemical_formula_moiety         'C13 H13 Br N +, C12 H8 Ni S4 -'
_chemical_formula_sum            'C25 H21 Br N Ni S4'
_chemical_formula_weight         602.29
_chemical_name_systematic
;
1-(4-Bromobenzylmethyl)pyridinium bis(benzene-1,2-dithiolato)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                76.446(3)
_cell_angle_beta                 82.992(3)
_cell_angle_gamma                83.819(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2661(11)
_cell_length_b                   12.4666(19)
_cell_length_c                   14.255(2)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.48
_cell_volume                     1241.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6105
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.7635
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.937
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0575P)^2^+0.6467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                3257
_reflns_number_total             4282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2072.cif
_cod_data_source_block           I
_cod_database_code               2209880
_cod_database_fobs_code          2209880