#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011477
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1183
_journal_page_last  1184
_publ_section_title
;
 Tetra-n-butylammonium
bis[1,2-dimercaptoethene-1,2-dicarbonitrilato-S,S']nickel(III)
;
loop_
_publ_author_name
  'Mochida, Tomoyuki'
  'Suzuki, Shinya'
  'Moriyama, Hiroshi'
  'Terao, Hiroshi'
  'Sugawara, Tadashi'
_chemical_formula_moiety  'C16 H36 N + ,  C8 N4 Ni S4  - '
_chemical_formula_sum  'C24 H36 N5 Ni S4 '
_chemical_formula_iupac  '(C16 H36 N)[Ni(C4 N2 S2 )2 ]'
_chemical_formula_weight  581.52
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,1/2-z
  -x,-y,-z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  30.879(6)
_cell_length_b  13.793(5)
_cell_length_c  15.669(5)
_cell_angle_alpha  90
_cell_angle_beta  115.68(2)
_cell_angle_gamma  90
_cell_volume  6014(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.284
_exptl_crystal_density_meas  1.286
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
  Ni  .018000(10)
  .56307(3)  .40622(2)  .05591(9) Uani d . 1.00 . . Ni
  S(1)  .00481(3)  .71637(6)  .39248(6)  .0726(2) Uani d . 1.00 . . S
  S(2)  -.05116(3)  .53147(6)  .29341(5)  .0632(2) Uani d . 1.00 . . S
  S(3)  .08606(3)  .59598(6)  .52105(6)  .0715(2) Uani d . 1.00 . . S
  S(4)  .03267(3)  .41049(6)  .41894(5)  .0654(2) Uani d . 1.00 . . S
  N(1)  -.08770(10)
  .8971(2)  .2570(2)  .1020(10)
  Uani d . 1.00 . . N
  N(2)  -.16080(10)
  .6487(3)  .1192(2)  .1060(10)
  Uani d . 1.00 . . N
  N(3)  .19520(10)
  .4780(3)  .6983(2)  .1260(10)
  Uani d . 1.00 . . N
  N(4)  .12890(10)
  .2357(2)  .5604(2)  .1080(10)
  Uani d . 1.00 . . N
  N(5)  .16095(7)  .0931(2)  .08010(10)
  .0526(6) Uani d . 1.00 . . N
  C(1)  -.05214(10)  .7255(2)  .3023(2)  .0649(8) Uani d . 1.00 . . C
  C(2)  -.07667(10)  .6440(2)  .2583(2)  .0615(8) Uani d . 1.00 . . C
  C(3)  .11235(10)  .4847(2)  .5565(2)  .0623(8) Uani d . 1.00 . . C
  C(4)  .08897(10)  .4033(2)  .5109(2)  .0589(7) Uani d . 1.00 . . C
  C(5)  -.07230(10)
  .8206(3)  .2760(2)  .0775(10) Uani d . 1.00 . . C
  C(6)  -.12340(10)
  .6478(3)  .1805(2)  .0750(10) Uani d . 1.00 . . C
  C(7)  .15850(10)
  .4808(3)  .6360(2)  .0830(10)
  Uani d . 1.00 . . C
  C(8)  .11060(10)
  .3094(2)  .5390(2)  .0746(9) Uani d . 1.00 . . C
  C(9)  .11370(9)  .0818(2)  -.0071(2)  .0622(8) Uani d . 1.00 . . C
  C(10)  .08490(10)
  -.0077(3)  -.0110(2)  .0830(10) Uani d . 1.00 . . C
  C(11)  .03860(10)
  -.0111(3)  -.0997(3)  .0950(10)
  Uani d . 1.00 . . C
  C(12)  .00870(10)
  -.0976(4)  -.1090(3)  .124(2) Uani d . 1.00 . . C
  C(13)  .15358(10)  .0963(2)  .1701(2)  .0590(7) Uani d . 1.00 . . C
  C(14)  .12400(10)
  .1806(2)  .1776(2)  .0717(9) Uani d . 1.00 . . C
  C(15)  .12220(10)
  .1808(3)  .2720(2)  .0910(10)
  Uani d . 1.00 . . C
  C(16)  .0954(2)  .2663(4)  .2855(3)  .129(2) Uani d . 1.00 . . C
  C(17)  .18274(9)  .1870(2)  .0663(2)  .0574(7) Uani d . 1.00 . . C
  C(18)  .22920(10)
  .2175(2)  .1477(2)  .0708(9) Uani d . 1.00 . . C
  C(19)  .24700(10)
  .3109(2)  .1231(2)  .0820(10)
  Uani d . 1.00 . . C
  C(20)  .29010(10)
  .3514(3)  .2019(3)  .1010(10)
  Uani d . 1.00 . . C
  C(21)  .19403(9)  .0074(2)  .0915(2)  .0596(7) Uani d . 1.00 . . C
  C(22)  .21100(10)
  -.0065(3)  .0164(3)  .0870(10)
  Uani d . 1.00 . . C
  C(23)  .2436(2)  -.0951(3)  .0398(3)  .121(2) Uani d . 1.00 . . C
  C(24)  .2709(2)  -.1054(5)  -.0096(6)  .204(3) Uani d . 1.00 . . C
  H(1)  .1381  .0381  .1735  .0711 Uiso calc . 1.00 . . H
  H(2)  .1845  .0996  .2225  .0711 Uiso calc . 1.00 . . H
  H(3)  .1382  .2395  .1707  .0864 Uiso calc . 1.00 . . H
  H(4)  .0924  .1755  .1288  .0864 Uiso calc . 1.00 . . H
  H(5)  .1069  .1229  .2773  .1095 Uiso calc . 1.00 . . H
  H(6)  .1541  .1825  .3206  .1095 Uiso calc . 1.00 . . H
  H(7)  .0943  .1366  -.0105  .0748 Uiso calc . 1.00 . . H
  H(8)  .1204  .0810  -.0609  .0748 Uiso calc . 1.00 . . H
  H(9)  .1035  -.0632  -.0090  .0995 Uiso calc . 1.00 . . H
  H(10)  .0777  -.0078  .0420  .0995 Uiso calc . 1.00 . . H
  H(11)  .0204  .0444  -.1009  .1135 Uiso calc . 1.00 . . H
  H(12)  .0463  -.0098  -.1523  .1135 Uiso calc . 1.00 . . H
  H(13)  .0004  -.1005  -.0576  .1501 Uiso calc . 1.00 . . H
  H(14)  -.0196  -.0944  -.1669  .1501 Uiso calc . 1.00 . . H
  H(15)  .0263  -.1546  -.1091  .1501 Uiso calc . 1.00 . . H
  H(16)  .2216  .0153  .1500  .0725 Uiso calc . 1.00 . . H
  H(17)  .1773  -.0496  .0935  .0725 Uiso calc . 1.00 . . H
  H(18)  .1841  -.0165  -.0429  .1037 Uiso calc . 1.00 . . H
  H(19)  .2280  .0495  .0129  .1037 Uiso calc . 1.00 . . H
  H(22)  .1886  .1798  .0120  .0690 Uiso calc . 1.00 . . H
  H(23)  .1598  .2372  .0555  .0690 Uiso calc . 1.00 . . H
  H(24)  .2238  .2277  .2027  .0850 Uiso calc . 1.00 . . H
  H(25)  .2526  .1684  .1604  .0850 Uiso calc . 1.00 . . H
  H(26)  .2544  .2985  .0713  .0990 Uiso calc . 1.00 . . H
  H(27)  .2218  .3576  .1047  .0990 Uiso calc . 1.00 . . H
  H(28)  .3154  .3055  .2211  .1210 Uiso calc . 1.00 . . H
  H(29)  .2995  .4092  .1817  .1210 Uiso calc . 1.00 . . H
  H(30)  .2828  .3656  .2537  .1210 Uiso calc . 1.00 . . H
  H(31)  .1102  .3246  .2802  .1539 Uiso calc . 1.00 . . H
  H(32)  .0629  .2652  .2366  .1539 Uiso calc . 1.00 . . H
  H(33)  .0948  .2626  .3450  .1539 Uiso calc . 1.00 . . H
  H(34)  .2671  -.0906  .1039  .1443 Uiso calc . 1.00 . . H
  H(35)  .2253  -.1517  .0308  .1443 Uiso calc . 1.00 . . H
  H(36)  .2906  -.1614  .0033  .2039 Uiso calc . 1.00 . . H
  H(37)  .2486  -.1129  -.0817  .2039 Uiso calc . 1.00 . . H
  H(38)  .2898  -.0498  -.0097  .2039 Uiso calc . 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
  Ni  .0548(2)  .0523(2)  .0603(2)  -.0039(2) .02470(10)
  -.0041(2)
  S(1)  .0673(4)  .0534(4)  .0859(5)  -.0037(3) .0228(4)  -.0018(4)
  S(2)  .0595(4)  .0611(4)  .0655(4)  -.0027(3) .0236(3)  -.0084(3)
  S(3)  .0686(4)  .0558(4)  .0757(5)  -.0124(3) .0177(4)  -.0063(4)
  S(4)  .0629(4)  .0544(4)  .0673(4)  -.0035(3) .0175(3)  -.0091(3)
  N(1)  .094(2)  .069(2)  .138(3)  .012(2)  .046(2)  .024(2)
  N(2)  .079(2)  .127(3)  .086(2)  .010(2)  .012(2)  -.001(2)
  N(3)  .090(2)  .120(3)  .109(2)  -.019(2)  -.012(2)  .021(2)
  N(4)  .113(2)  .070(2)  .109(2)  .018(2)  .016(2)  .005(2)
  N(5)  .0480(10)
  .0480(10)
  .0530(10)
  .0025(9)  .0141(9)  .0064(9)
  C(1)  .067(2)  .062(2)  .071(2)  .0030(10)
  .0350(10)
  .0070(10)
  C(2)  .0630(10)
  .069(2)  .0590(10)
  .0010(10)
  .0320(10)
  .0020(10)
  C(3)  .062(2)  .064(2)  .0560(10)
  -.0060(10)
  .0210(10)
  .0010(10)
  C(4)  .0620(10)
  .060(2)  .0560(10)
  -.0010(10)
  .0270(10)
  .0020(10)
  C(5)  .074(2)  .070(2)  .088(2)  .001(2)  .036(2)  .005(2)
  C(6)  .073(2)  .083(2)  .069(2)  .006(2)  .0310(10)
  .002(2)
  C(7)  .077(2)  .077(2)  .076(2)  -.012(2)  .016(2)  .008(2)
  C(8)  .076(2)  .068(2)  .068(2)  -.002(2) .0200(10)
  -.004(2)
  C(9)  .0500(10)
  .061(2)  .059(2)  .0050(10)
  .0090(10)
  .0100(10)
  C(10)  .060(2)  .072(2)  .092(2)  -.006(2)  .010(2)  .009(2)
  C(11)  .068(2)  .103(3)  .091(2)  -.013(2)  .014(2)  .001(2)
  C(12)  .081(2)  .132(4)  .132(4)  -.033(2) .020(2)  -.003(3)
  C(13)  .0590(10)
  .055(2)  .0560(10)
  .0020(10)
  .0190(10)
  .0110(10)
  C(14)  .076(2)  .066(2)  .077(2)  .0090(10)
  .0370(10)
  .011(2)
  C(15)  .109(2)  .090(2)  .078(2)  .010(2)  .046(2)  .001(2)
  C(16)  .161(4)  .120(4)  .128(3)  .028(3)  .084(3)  -.015(3)
  C(17)  .0580(10)
  .0480(10)
  .0640(10)
  .0010(10)
  .0240(10)
  .0050(10)
  C(18)  .063(2)  .065(2)  .075(2)  -.0080(10)
  .0210(10)
  -.0010(10)
  C(19)  .091(2)  .069(2)  .078(2)  -.018(2) .029(2)  -.011(2)
  C(20)  .091(2)  .090(3)  .103(3)  -.024(2) .025(2)  -.023(2)
  C(21)  .0500(10)
  .0500(10)
  .068(2)  .0050(10)
  .0150(10)
  .0030(10)
  C(22)  .093(2)  .067(2)  .111(2)  .011(2)  .053(2)  .000(2)
  C(23)  .137(3)  .078(3)  .192(4)  .019(2)  .111(2)  -.001(3)
  C(24)  .186(5)  .111(4)  .373(8)  .026(4)  .177(5)  .005(5)
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
  Ni S(1) . . 2.1465(9) yes
  Ni S(2) . . 2.1458(9) yes
  Ni S(3) . . 2.1409(9) yes
  Ni S(4) . . 2.1437(9) yes
  S(1) C(1) . . 1.718(3) yes
  S(2) C(2) . . 1.719(3) yes
  S(3) C(3) . . 1.712(3) yes
  S(4) C(4) . . 1.714(3) yes
  N(1) C(5) . . 1.142(5) yes
  N(2) C(6) . . 1.137(4) yes
  N(3) C(7) . . 1.131(5) yes
  N(4) C(8) . . 1.139(5) yes
  N(5) C(9) . . 1.514(4) no
  N(5) C(13) . . 1.523(4) no
  N(5) C(17) . . 1.518(4) no
  N(5) C(21) . . 1.521(4) no
  C(1) C(2) . . 1.365(4) no
  C(1) C(5) . . 1.433(5) no
  C(2) C(6) . . 1.431(5) no
  C(3) C(4) . . 1.358(4) no
  C(3) C(7) . . 1.431(5) no
  C(4) C(8) . . 1.437(5) no
  C(9) C(10) . . 1.506(5) no
  C(10) C(11) . . 1.503(5) no
  C(11) C(12) . . 1.476(6) no
  C(13) C(14) . . 1.514(4) no
  C(14) C(15) . . 1.505(5) no
  C(15) C(16) . . 1.507(6) no
  C(17) C(18) . . 1.508(4) no
  C(18) C(19) . . 1.513(5) no
  C(19) C(20) . . 1.479(5) no
  C(21) C(22) . . 1.495(5) no
  C(22) C(23) . . 1.522(6) no
  C(23) C(24) . . 1.377(7) no