1-(4-Cyanobenzyl)-3,5-dimethylpyridinium bis(benzene-1,2-dithiolato)nickelate(III)
Dong, Yan-Jie; Kong, Xue-Jun; Acta Crystallographica Section E 67 (2011) m339–; doi:10.1107/S1600536811004971

data_2229500
_publ_section_title
;
 1-(4-Cyanobenzyl)-3,5-dimethylpyridinium
 bis(benzene-1,2-dithiolato)nickelate(III)
;
_journal_coeditor_code           RZ2554
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m339
_journal_paper_doi               10.1107/S1600536811004971
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C15 H15 N2) [Ni (C6 H4 S2)2]'
_chemical_formula_moiety         'C15 H15 N2 +, C12 H8 Ni S4 -'
_chemical_formula_sum            'C27 H23 N2 Ni S4'
_chemical_formula_weight         562.42
_chemical_name_systematic
;
1-(4-Cyanobenzyl)-3,5-dimethylpyridinium
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                69.7740(10)
_cell_angle_beta                 77.7400(10)
_cell_angle_gamma                87.7210(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1517(7)
_cell_length_b                   12.8190(13)
_cell_length_c                   15.3294(16)
_cell_measurement_reflns_used    3577
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.58
_cell_volume                     1287.8(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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6530
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                3728
_reflns_number_total             4530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2554.cif
_cod_data_source_block           I
_cod_database_code               2229500
_cod_database_fobs_code          2229500