Crystal structure of bis(1-hexyl-<i>N</i>,<i>N</i>-dimethylpyridinium) bis(maleonitriledithiolato)nickelate(II)
Yu, Shan-Shan; Zhang, Hui; Acta Crystallographica Section E 72 (2016) 1197–1200; doi:10.1107/S2056989016011191

data_2241787
_publ_section_title
;
 Crystal structure of bis(1-hexyl-<i>N</i>,<i>N</i>-dimethylpyridinium)
 bis(maleonitriledithiolato)nickelate(II)
;
_journal_coeditor_code           ZS2364
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1197
_journal_page_last               1200
_journal_paper_doi               10.1107/S2056989016011191
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C13 H23 N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C13 H23 N2 +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C34 H46 N8 Ni S4'
_chemical_formula_weight         753.72
_chemical_name_common
;
Bis(1-hexyl-<i>N</i>,<i>N</i>-dimethylpyridinium)
bis(maleonitriledithiolato)nickelate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.560(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.241(2)
_cell_length_b                   8.7129(14)
_cell_length_c                   16.393(3)
_cell_measurement_reflns_used    773
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.238
_cell_measurement_theta_min      2.608
_cell_volume                     1985.4(6)
_computing_cell_refinement
;
SMART (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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16992
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                2772
_reflns_number_total             4553
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            zs2364sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241787
_cod_database_fobs_code 2241787