Bis(tetra-<i>n</i>-butylammonium) bis(μ-1,2-dicyanoethene-1,2-dithiolato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>')bis[(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')cobalt(III)]
Mochida, Tomoyuki; Takazawa, Kousuke; Matsushita, Michio M.; Sugawara, Tadashi; Acta Crystallographica Section C 58 (2002) m431–m433; doi:10.1107/S0108270102010430

data_2012903
_publ_section_title
;Bis(tetra-<i>n</i>-butylammonium)
 bis(\m-1,2-dicyanoethene-1,2-dithiolato-\k^3^<i>S</i>,<i>S</i>':<i>S</i>')bis[(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')cobalt(III)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m431
_journal_page_last               m433
_journal_paper_doi               10.1107/S0108270102010430
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C16 H36 N)2 [Co (C4 N2 S2)2]2'
_chemical_formula_moiety         '2C16 H36 N 1+ , 2C8 Co N4 S4 1-'
_chemical_formula_sum            'C48 H72 Co2 N10 S8'
_chemical_formula_weight         1163.52
_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                 112.518(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.457(4)
_cell_length_b                   14.060(2)
_cell_length_c                   14.703(2)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    90
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     5625.2(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21339
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.437
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4749
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                4718
_reflns_number_total             6176
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ta1380.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012903
_cod_database_fobs_code          2012903