1-(2-Chlorobenzyl)-2-methylpyridinium bis(maleonitriledithiolato)nickelate(III)
Chun-Lin Ni; Ming-Guo Liu; Acta Crystallographica Section E 62 (2006) m936–m938; doi:10.1107/S1600536806010993

data_2208729
_publ_section_title
;
 1-(2-Chlorobenzyl)-2-methylpyridinium
 bis(maleonitriledithiolato)nickelate(III)
;
_journal_coeditor_code           SJ2027
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m936
_journal_page_last               m938
_journal_paper_doi               10.1107/S1600536806010993
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C13 H13 Cl N)][Ni (C4 N2 S2)2]'
_chemical_formula_moiety         'C13 H13 Cl N +, C8 N4 Ni S4 -'
_chemical_formula_sum            'C21 H13 Cl N5 Ni S4'
_chemical_formula_weight         557.76
_chemical_name_systematic
;
1-(2-Chlorobenzyl)-2-methylpyridinium) bis(maleonitriledithiolate)
nickel(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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.99500(10)
_cell_length_b                   26.658(5)
_cell_length_c                   13.013(3)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.80
_cell_volume                     2357.5(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                3364
_reflns_number_total             4141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        2357.5(8)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2208729
_cod_database_fobs_code          2208729