Tetra-<i>n</i>-butylammonium bis(1,2-dimercaptoethene-1,2-dicarbonitrilato-<i>S</i>,<i>S</i>')nickel(III)
Mochida, Tomoyuki; Suzuki, Shinya; Moriyama, Hiroshi; Terao, Hiroshi; Sugawara, Tadashi; Acta Crystallographica Section C 56 (2000) 1183–1184; doi:10.1107/S0108270100009094

data_2011477
_publ_section_title
;
 Tetra-<i>n</i>-butylammonium
 bis(1,2-dimercaptoethene-1,2-dicarbonitrilato-<i>S</i>,<i>S</i>')nickel(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1183
_journal_page_last               1184
_journal_paper_doi               10.1107/S0108270100009094
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C16 H36 N)[Ni(C4 N2 S2 )2 ]'
_chemical_formula_moiety         'C16 H36 N + ,  C8 N4 Ni S4  - '
_chemical_formula_sum            'C24 H36 N5 Ni S4'
_chemical_formula_weight         581.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.879(6)
_cell_length_b                   13.793(5)
_cell_length_c                   15.669(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     6014(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
'MSC/AFC Diffractometer Control Software (MSC, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .9990
_diffrn_measured_fraction_theta_max .9990
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7332
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        .79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .944
_exptl_absorpt_correction_T_max  .809
_exptl_absorpt_correction_T_min  .704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      1.286
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .380
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .180
_refine_diff_density_max         .39
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4451
_refine_ls_R_factor_gt           .0410
_refine_ls_shift/su_max          .0198
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/(\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1048
_reflns_number_gt                4451
_reflns_number_total             6914
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            sk1387.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H36 N5 Ni S4 '
_cod_database_code               2011477
_cod_database_fobs_code          2011477