data_2012903
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m431
_journal_page_last  m433
_publ_section_title
;
Bis(tetra-n-butylammonium) bis(\m-1,2-dicyanoethene-1,2-dithiolato-
\k^3^S,S':S')bis[(1,2-dicyanoethene-1,2-dithiolato-\k^2^S,S')cobalt(III)]
;
loop_
_publ_author_name
  'Mochida, Tomoyuki'
  'Takazawa, Kousuke'
  'Matsushita, Michio M.'
  'Sugawara, Tadashi'
_chemical_formula_moiety  '2C16 H36 N 1+ , 2C8 Co N4 S4 1-'
_chemical_formula_sum  'C48 H72 Co2 N10 S8'
_chemical_formula_iupac  '(C16 H36 N)2 [Co (C4 N2 S2)2]2'
_chemical_formula_weight  1163.52
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x+1/2,y+1/2,z'
  '-x+1/2,-y+1/2,-z'
  '-x,y,-z+1/2'
  'x,-y,z+1/2'
  '-x+1/2,y+1/2,-z+1/2'
  'x+1/2,-y+1/2,z+1/2'
_cell_length_a  29.457(4)
_cell_length_b  14.060(2)
_cell_length_c  14.703(2)
_cell_angle_alpha  90
_cell_angle_beta  112.518(5)
_cell_angle_gamma  90
_cell_volume  5625.2(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  90
_exptl_crystal_density_diffrn  1.374
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Co 0.013000(10) 0.43129(3) 0.43045(3) 0.01125(9) Uani d . 1.00 . . Co
  S1 0.02318(2) 0.58522(5) 0.44991(5) 0.0120(2) Uani d . 1.00 . . S
  S2 0.08942(2) 0.40651(5) 0.53106(5) 0.0137(2) Uani d . 1.00 . . S
  S3 -0.05077(2) 0.46157(5) 0.29644(5) 0.0128(2) Uani d . 1.00 . . S
  S4 0.00555(2) 0.27876(5) 0.40032(5) 0.0143(2) Uani d . 1.00 . . S
  N5 0.15918(7) 0.9093(2) 0.0802(2) 0.0108(5) Uani d . 1.00 . . N
  N3 -0.16020(9) 0.3463(2) 0.1147(2) 0.0229(7) Uani d . 1.00 . . N
  N4 -0.08676(8) 0.1012(2) 0.2597(2) 0.0178(6) Uani d . 1.00 . . N
  N1 0.12491(8) 0.7651(2) 0.5526(2) 0.0193(6) Uani d . 1.00 . . N
  N2 0.20616(9) 0.5364(2) 0.6644(2) 0.0234(7) Uani d . 1.00 . . N
  C13 0.18286(9) 0.8190(2) 0.0630(2) 0.0118(7) Uani d . 1.00 . . C
  C22 0.08261(9) 1.0102(2) -0.0132(2) 0.0150(7) Uani d . 1.00 . . C
  C14 0.23019(9) 0.7904(2) 0.1460(2) 0.0157(7) Uani d . 1.00 . . C
  C23 0.03346(9) 1.0057(2) -0.1007(2) 0.0180(7) Uani d . 1.00 . . C
  C15 0.24573(11) 0.6925(2) 0.1266(2) 0.0204(8) Uani d . 1.00 . . C
  C17 0.19216(10) 0.9950(2) 0.0892(2) 0.0142(7) Uani d . 1.00 . . C
  C21 0.11087(9) 0.9194(2) -0.0084(2) 0.0124(6) Uani d . 1.00 . . C
  C18 0.20605(10) 1.0141(2) 0.0018(2) 0.0175(7) Uani d . 1.00 . . C
  C1 0.08605(9) 0.5979(2) 0.5176(2) 0.0126(7) Uani d . 1.00 . . C
  C10 0.12307(10) 0.8145(2) 0.1852(2) 0.0146(7) Uani d . 1.00 . . C
  C2 0.11360(9) 0.5183(2) 0.5530(2) 0.0125(7) Uani d . 1.00 . . C
  C6 0.16541(10) 0.5279(2) 0.6149(2) 0.0156(7) Uani d . 1.00 . . C
  C3 -0.07578(10) 0.3508(2) 0.2605(2) 0.0140(7) Uani d . 1.00 . . C
  C7 -0.12267(10) 0.3468(2) 0.1792(2) 0.0152(7) Uani d . 1.00 . . C
  C4 -0.05140(9) 0.2703(2) 0.3055(2) 0.0132(7) Uani d . 1.00 . . C
  C8 -0.07137(9) 0.1767(2) 0.2785(2) 0.0135(7) Uani d . 1.00 . . C
  C19 0.23540(10) 1.1065(2) 0.0157(2) 0.0206(8) Uani d . 1.00 . . C
  C9 0.15048(9) 0.9029(2) 0.1758(2) 0.0135(7) Uani d . 1.00 . . C
  C11 0.11506(10) 0.8122(2) 0.2813(2) 0.0155(7) Uani d . 1.00 . . C
  C5 0.10706(9) 0.6909(2) 0.5372(2) 0.0139(7) Uani d . 1.00 . . C
  C12 0.08396(10) 0.7266(2) 0.2842(2) 0.0202(8) Uani d . 1.00 . . C
  C24 0.00476(10) 1.0968(2) -0.1133(2) 0.0224(8) Uani d . 1.00 . . C
  C16 0.29103(10) 0.6559(2) 0.2093(2) 0.0225(8) Uani d . 1.00 . . C
  C20 0.28614(11) 1.1013(2) 0.0977(3) 0.0339(9) Uani d . 1.00 . . C
  H1 0.02305 1.1477 -0.1248 0.0258 Uiso c . 1.00 . . H
  H2 -0.02570 1.0908 -0.1677 0.0258 Uiso c . 1.00 . . H
  H3 -0.00116 1.1092 -0.0552 0.0259 Uiso c . 1.00 . . H
  H4 0.28471 0.6514 0.2679 0.0263 Uiso c . 1.00 . . H
  H5 0.29926 0.5948 0.1925 0.0261 Uiso c . 1.00 . . H
  H6 0.31760 0.6984 0.2196 0.0263 Uiso c . 1.00 . . H
  H7 0.28295 1.0872 0.1582 0.039 Uiso c . 1.00 . . H
  H8 0.30477 1.0527 0.0833 0.039 Uiso c . 1.00 . . H
  H9 0.30238 1.1606 0.1030 0.039 Uiso c . 1.00 . . H
  H10 0.07907 0.7266 0.3444 0.0245 Uiso c . 1.00 . . H
  H11 0.05305 0.7299 0.2306 0.0242 Uiso c . 1.00 . . H
  H12 0.10037 0.6698 0.2794 0.0241 Uiso c . 1.00 . . H
  H13 0.15997 0.7686 0.0527 0.0140 Uiso c . 1.00 . . H
  H14 0.18967 0.8277 0.0055 0.0140 Uiso c . 1.00 . . H
  H15 0.25520 0.8350 0.1505 0.0182 Uiso c . 1.00 . . H
  H16 0.22526 0.7896 0.2062 0.0182 Uiso c . 1.00 . . H
  H17 0.21947 0.6494 0.1175 0.0236 Uiso c . 1.00 . . H
  H18 0.25231 0.6950 0.0683 0.0235 Uiso c . 1.00 . . H
  H19 0.11794 0.9159 -0.0661 0.0138 Uiso c . 1.00 . . H
  H20 0.09036 0.8676 -0.0074 0.0136 Uiso c . 1.00 . . H
  H21 0.07698 1.0175 0.0459 0.0169 Uiso c . 1.00 . . H
  H22 0.10107 1.0628 -0.0209 0.0171 Uiso c . 1.00 . . H
  H23 0.03942 0.9942 -0.1588 0.0204 Uiso c . 1.00 . . H
  H24 0.01459 0.9550 -0.0906 0.0203 Uiso c . 1.00 . . H
  H25 0.17561 1.0497 0.0990 0.0160 Uiso c . 1.00 . . H
  H26 0.22164 0.9856 0.1452 0.0164 Uiso c . 1.00 . . H
  H27 0.22545 0.9627 -0.0052 0.0212 Uiso c . 1.00 . . H
  H28 0.17696 1.0190 -0.0559 0.0212 Uiso c . 1.00 . . H
  H29 0.23919 1.1207 -0.0442 0.0252 Uiso c . 1.00 . . H
  H30 0.21744 1.1560 0.0306 0.0252 Uiso c . 1.00 . . H
  H31 0.18153 0.9036 0.2291 0.0159 Uiso c . 1.00 . . H
  H32 0.13198 0.9569 0.1797 0.0155 Uiso c . 1.00 . . H
  H33 0.09198 0.8130 0.1320 0.0180 Uiso c . 1.00 . . H
  H34 0.14155 0.7600 0.1822 0.0179 Uiso c . 1.00 . . H
  H35 0.14601 0.8084 0.3347 0.0175 Uiso c . 1.00 . . H
  H36 0.09871 0.8688 0.2870 0.0173 Uiso c . 1.00 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Co 0.0102(2) 0.0101(2) 0.0141(2) 0.0004(2) 0.0054(2) -0.0002(2)
  S1 0.0106(3) 0.0108(3) 0.0149(3) 0.0001(3) 0.0050(3) 0.0011(3)
  S2 0.0110(3) 0.0108(3) 0.0184(4) 0.0016(3) 0.0048(3) 0.0004(3)
  S3 0.0133(3) 0.0123(3) 0.0135(3) 0.0005(3) 0.0058(3) 0.0011(3)
  S4 0.0131(3) 0.0115(3) 0.0174(4) 0.0013(3) 0.0050(3) -0.0012(3)
  N5 0.0098(11) 0.0111(11) 0.0091(11) -0.0001(9) 0.0010(9) -0.0020(9)
  N3 0.0220(10)
  0.0240(10)
  0.0173(13) -0.0020(11) 0.0024(12) -0.0013(11)
  N4 0.0150(12) 0.0188(13) 0.0189(13) 0.0004(10) 0.0057(10) -0.0013(10)
  N1 0.0181(13) 0.0168(13) 0.0209(13) -0.0011(11) 0.0051(11) 0.0017(10)
  N2 0.0160(10)
  0.0210(10)
  0.0270(10)
  0.0022(11) 0.0018(12) -0.0021(11)
  C13 0.0111(13) 0.0098(13) 0.0140(13) 0.0012(11) 0.0041(11) -0.0011(11)
  C22 0.0130(10)
  0.0130(10)
  0.0160(10)
  0.0033(11) 0.0026(11) -0.0003(11)
  C14 0.0122(13) 0.0150(10)
  0.0180(10)
  0.0004(11) 0.0038(11) -0.0023(11)
  C23 0.0150(10)
  0.020(2) 0.0160(10)
  0.0040(12) 0.0022(12) -0.0003(12)
  C15 0.023(2) 0.016(2) 0.019(2) 0.0062(13) 0.0050(13) 0.0007(12)
  C17 0.0130(13) 0.0103(13) 0.0180(10)
  -0.0007(11) 0.0040(11) 0.0004(11)
  C21 0.0126(13) 0.0130(10)
  0.0091(12) -0.0025(11) 0.0008(11) -0.0008(11)
  C18 0.0180(10)
  0.017(2) 0.018(2) -0.0019(12) 0.0078(12) -0.0012(12)
  C1 0.0132(13) 0.0146(13) 0.0099(13) 0.0007(11) 0.0044(11) 0.0015(11)
  C10 0.0150(10)
  0.0140(10)
  0.0160(10)
  -0.0009(11) 0.0071(12) -0.0029(11)
  C2 0.0108(13) 0.0160(10)
  0.0133(13) -0.0015(11) 0.0072(11) -0.0016(11)
  C6 0.017(2) 0.0130(10)
  0.0170(10)
  0.0017(12) 0.0073(13) -0.0007(11)
  C3 0.0170(10)
  0.0160(10)
  0.0120(10)
  -0.0008(12) 0.0086(12) -0.0019(11)
  C7 0.019(2) 0.0130(10)
  0.017(2) -0.0004(12) 0.0106(13) 0.0010(11)
  C4 0.0138(13) 0.0140(10)
  0.0137(13) 0.0002(11) 0.0076(11) -0.0020(11)
  C8 0.0117(13) 0.0160(10)
  0.0130(10)
  0.0030(11) 0.0056(11) 0.0010(11)
  C19 0.019(2) 0.0170(10)
  0.027(2) -0.0014(12) 0.0100(13) 0.0043(13)
  C9 0.0141(13) 0.0140(10)
  0.0113(13) 0.0017(11) 0.0039(11) -0.0013(11)
  C11 0.0170(10)
  0.0170(10)
  0.0104(13) 0.0034(12) 0.0019(11) 0.0015(11)
  C5 0.0121(13) 0.0170(10)
  0.0120(10)
  0.0029(12) 0.0040(11) 0.0027(11)
  C12 0.023(2) 0.023(2) 0.0140(10)
  -0.0010(13) 0.0071(12) 0.0027(12)
  C24 0.018(2) 0.026(2) 0.020(2) 0.0081(13) 0.0041(13) 0.0039(13)
  C16 0.0170(10)
  0.022(2) 0.026(2) 0.0068(13) 0.0050(13) 0.0068(13)
  C20 0.022(2) 0.033(2) 0.041(2) -0.013(2) 0.006(2) 0.006(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Co S1 . . 2.1886(8) yes
  Co S2 . . 2.1969(8) yes
  Co S3 . . 2.1812(8) yes
  Co S4 . . 2.1839(8) yes
  S1 C1 . . 1.744(3) yes
  S2 C2 . . 1.705(3) yes
  S3 C3 . . 1.718(3) yes
  S4 C4 . . 1.727(3) yes
  N3 C7 . . 1.148(3) yes
  N4 C8 . . 1.147(3) yes
  N1 C5 . . 1.151(3) yes
  N2 C6 . . 1.147(3) yes
  C1 C2 . . 1.363(4) yes
  C1 C5 . . 1.427(4) yes
  C2 C6 . . 1.453(4) yes
  C3 C7 . . 1.440(4) yes
  C3 C4 . . 1.367(4) yes
  C4 C8 . . 1.434(4) yes
  Co Co . 2_566 3.1150(8) yes
  Co S1 . 2_566 2.3916(8) yes
  C13 H13 . . 0.950 no
  C13 H14 . . 0.950 no
  C22 H21 . . 0.950 no
  C22 H22 . . 0.950 no
  C14 H15 . . 0.950 no
  C14 H16 . . 0.950 no
  C23 H23 . . 0.950 no
  C23 H24 . . 0.950 no
  C15 H17 . . 0.950 no
  C15 H18 . . 0.950 no
  C17 H25 . . 0.950 no
  C17 H26 . . 0.950 no
  C21 H19 . . 0.950 no
  C21 H20 . . 0.950 no
  C18 H27 . . 0.950 no
  C18 H28 . . 0.950 no
  C10 H33 . . 0.950 no
  C10 H34 . . 0.950 no
  C19 H29 . . 0.950 no
  C19 H30 . . 0.950 no
  C9 H31 . . 0.950 no
  C9 H32 . . 0.950 no
  C11 H35 . . 0.950 no
  C11 H36 . . 0.950 no
  C12 H10 . . 0.950 no
  C12 H11 . . 0.950 no
  C12 H12 . . 0.950 no
  C24 H1 . . 0.950 no
  C24 H2 . . 0.950 no
  C24 H3 . . 0.950 no
  C16 H4 . . 0.950 no
  C16 H5 . . 0.950 no
  C16 H6 . . 0.950 no
  C20 H7 . . 0.950 no
  C20 H8 . . 0.950 no
  C20 H9 . . 0.950 no