<i>N</i>-Benzyl-<i>N</i>,<i>N</i>-dimethyloctadecan-1-aminium (2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
Liu, Guang-Xiang; Acta Crystallographica Section E 68 (2012) m678–; doi:10.1107/S1600536812016698

data_2234638
_publ_section_title
;
 <i>N</i>-Benzyl-<i>N</i>,<i>N</i>-dimethyloctadecan-1-aminium
 (2-thioxo-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
;
_journal_coeditor_code           HB6730
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m678
_journal_paper_doi               10.1107/S1600536812016698
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C27 H50 N) [Ni (C3 S5)2]'
_chemical_formula_moiety         'C27 H50 N +, C6 Ni S10 -'
_chemical_formula_sum            'C33 H50 N Ni S10'
_chemical_formula_weight         840.05
_chemical_name_systematic
;
<i>N</i>-Benzyl-<i>N</i>,<i>N</i>-dimethyloctadecan-1-aminium
(2-thioxo-1,3-dithiole-4,5-dithiolato-
\k^2^<i>S</i>^4^,<i>S</i>^5^)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                80.388(2)
_cell_angle_beta                 84.699(2)
_cell_angle_gamma                87.431(2)
_cell_formula_units_Z            4
_cell_length_a                   12.1626(16)
_cell_length_b                   12.2384(16)
_cell_length_c                   27.778(4)
_cell_measurement_reflns_used    4822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.34
_cell_volume                     4057.5(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32319
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_correction_T_min  0.7778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         15041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                8322
_reflns_number_total             15041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6730.cif
_cod_data_source_block           I
_cod_original_cell_volume        4057.4(9)
_cod_database_code               2234638
_cod_database_fobs_code          2234638