#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007134.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_2007134
loop_
_publ_author_name
'Steen B. Schougaard'
'Thomas Pittelkow'
'Frederik Krebs'
'Sine Larsen'
'Henning O. S\/orensen'
'Daniel R. Greve'
'Thomas Bj\/ornholm'
_publ_section_title
;
Bis(tetra-n-butylammonium)
Bis[(4-cyanophenyl)dithiocarbimato(2-)-S,S']nickel(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               473
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C16 H36 N)2 [Ni(C8 H4 N2 S2)2]'
_chemical_formula_sum            'C48 H80 N6 Ni S4'
_chemical_formula_weight         928.13
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.31(2)
_cell_angle_beta                 94.12(3)
_cell_angle_gamma                90.67(2)
_cell_formula_units_Z            1
_cell_length_a                   8.540(3)
_cell_length_b                   9.536(2)
_cell_length_c                   15.819(6)
_cell_measurement_temperature    122.0(5)
_cell_volume                     1282.6(7)
_diffrn_ambient_temperature      122.0(5)
_exptl_crystal_density_diffrn    1.202
_refine_ls_R_factor_obs          .0352
_refine_ls_wR_factor_obs         .0607
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .01447(8) .01227(8) .01986(9) .00144(6) .00592(7) .00112(6)
S1 .01771(11) .01629(11) .02135(12) .00495(9) .00445(9) .00002(9)
S2 .01760(11) .01555(11) .02426(12) .00416(8) .00576(9) .00010(9)
C1 .0167(4) .0142(4) .0256(5) .0018(3) .0063(4) .0021(4)
C2 .0189(5) .0231(5) .0236(5) .0065(4) -.0010(4) .0006(4)
C3 .0449(7) .0242(6) .0261(6) .0147(5) -.0014(5) .0045(4)
C4 .0442(7) .0303(6) .0206(5) .0124(5) -.0017(5) .0067(5)
C5 .0213(5) .0259(5) .0198(5) .0039(4) -.0039(4) -.0015(4)
C6 .0243(5) .0191(5) .0254(5) -.0024(4) .0002(4) -.0007(4)
C7 .0248(5) .0208(5) .0226(5) -.0020(4) .0024(4) .0010(4)
C8 .0260(5) .0283(6) .0228(5) .0030(4) -.0054(4) .0024(4)
C9 .0155(4) .0131(4) .0200(5) .0025(3) .0015(3) .0031(3)
C10 .0158(4) .0173(5) .0336(6) .0018(4) .0064(4) .0027(4)
C11 .0265(6) .0212(5) .0430(7) .0092(4) .0140(5) .0073(5)
C12 .0233(6) .0261(6) .0545(9) .0061(5) .0132(6) .0003(6)
C13 .0167(4) .0132(4) .0162(4) .0001(3) .0004(3) .0027(3)
C14 .0182(4) .0126(4) .0176(4) -.0005(3) .0012(3) .0010(3)
C15 .0248(5) .0141(4) .0180(5) .0003(4) .0017(4) .0019(3)
C16 .0326(6) .0220(5) .0219(5) .0013(4) -.0052(4) -.0005(4)
C17 .0130(4) .0165(4) .0201(5) -.0002(3) .0028(3) .0016(3)
C18 .0182(5) .0228(5) .0196(5) -.0003(4) .0037(4) .0024(4)
C19 .0247(5) .0217(5) .0255(5) -.0027(4) .0093(4) .0001(4)
C20 .0361(7) .0316(6) .0275(6) -.0023(5) .0128(5) .0054(5)
C21 .0147(4) .0144(4) .0181(4) -.0012(3) -.0007(3) -.0004(3)
C22 .0180(4) .0141(4) .0203(5) .0003(3) -.0004(4) .0001(3)
C23 .0262(5) .0193(5) .0195(5) .0005(4) -.0024(4) -.0022(4)
C24 .0482(8) .0181(5) .0230(6) .0005(5) -.0055(5) -.0027(4)
N1 .0235(4) .0218(4) .0251(5) .0079(3) .0019(4) .0001(3)
N2 .0409(6) .0376(6) .0236(5) .0084(5) -.0024(4) -.0016(4)
N3 .0128(3) .0124(3) .0170(4) .0001(3) .0010(3) .0017(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni .0000 .0000 .0000 .01529(4) Uani d S 1 . Ni
S1 -.00188(3) -.11245(3) -.12540(2) .01831(5) Uani d . 1 . S
S2 -.20241(3) .09725(3) -.06650(2) .01894(5) Uani d . 1 . S
C1 -.16241(11) -.00767(10) -.15630(7) .0185(2) Uani d . 1 . C
C2 -.20302(12) -.08305(11) -.30043(7) .0220(2) Uani d . 1 . C
C3 -.1924(2) -.01908(13) -.37744(7) .0317(3) Uani d . 1 . C
C4 -.1593(2) -.09608(13) -.45016(7) .0316(3) Uani d . 1 . C
C5 -.13666(12) -.24075(11) -.44840(7) .0227(2) Uani d . 1 . C
C6 -.15099(13) -.30682(11) -.37288(7) .0231(2) Uani d . 1 . C
C7 -.18558(13) -.22913(11) -.30010(7) .0227(2) Uani d . 1 . C
C8 -.09586(13) -.31856(12) -.52429(7) .0260(2) Uani d . 1 . C
C9 .77511(11) .65316(10) .20458(6) .0161(2) Uani d . 1 . C
C10 .92714(12) .66050(11) .16100(8) .0220(2) Uani d . 1 . C
C11 .99948(14) .51549(12) .15791(9) .0294(3) Uani d . 1 . C
C12 1.14943(15) .50867(14) .11269(10) .0342(3) Uani d . 1 . C
C13 .64309(11) .83077(10) .11280(6) .0153(2) Uani d . 1 . C
C14 .57345(12) .71864(10) .04851(6) .0162(2) Uani d . 1 . C
C15 .55646(13) .77717(10) -.03926(6) .0189(2) Uani d . 1 . C
C16 .46857(15) .67506(12) -.10369(7) .0259(2) Uani d . 1 . C
C17 .51701(11) .74667(10) .23721(6) .0165(2) Uani d . 1 . C
C18 .52217(12) .73119(11) .33231(7) .0200(2) Uani d . 1 . C
C19 .37660(13) .65192(12) .35555(7) .0237(2) Uani d . 1 . C
C20 .3654(2) .65481(14) .45091(8) .0311(3) Uani d . 1 . C
C21 .75849(11) .90137(10) .25704(6) .0159(2) Uani d . 1 . C
C22 .67346(12) 1.04088(10) .26093(6) .0176(2) Uani d . 1 . C
C23 .75303(13) 1.13740(11) .33211(7) .0220(2) Uani d . 1 . C
C24 .7023(2) 1.28906(12) .32909(8) .0303(3) Uani d . 1 . C
N1 -.23754(11) .00281(9) -.22951(6) .0234(2) Uani d . 1 . N
N2 -.06341(13) -.37714(11) -.58564(6) .0343(2) Uani d . 1 . N
N3 .67357(9) .78363(8) .20283(5) .01404(14) Uani d . 1 . N
H1 -.2039(16) .0791(15) -.3774(9) .042(4) Uiso d . 1 . H
H2 -.1528(15) -.0510(14) -.5009(8) .037(4) Uiso d . 1 . H
H3 -.1360(14) -.4075(13) -.3719(8) .027(3) Uiso d . 1 . H
H4 -.1965(14) -.2738(13) -.2481(8) .028(3) Uiso d . 1 . H
H5 .7079(13) .5748(11) .1771(7) .015(3) Uiso d . 1 . H
H6 .7977(12) .6362(11) .2645(7) .016(3) Uiso d . 1 . H
H7 .9989(14) .7234(13) .1925(7) .024(3) Uiso d . 1 . H
H8 .9095(15) .6949(13) .1018(8) .035(4) Uiso d . 1 . H
H9 .9174(18) .4500(16) .1265(9) .050(4) Uiso d . 1 . H
H10 1.0186(17) .4841(16) .2139(10) .053(5) Uiso d . 1 . H
H11 1.1925(18) .4130(17) .1115(9) .054(4) Uiso d . 1 . H
H12 1.1262(18) .5398(17) .0548(10) .058(5) Uiso d . 1 . H
H13 1.2372(19) .5697(17) .1415(10) .062(5) Uiso d . 1 . H
H14 .5678(13) .9055(11) .1177(7) .015(3) Uiso d . 1 . H
H15 .7405(13) .8670(11) .0962(7) .015(3) Uiso d . 1 . H
H16 .4722(14) .6852(12) .0633(7) .022(3) Uiso d . 1 . H
H17 .6387(13) .6382(12) .0439(7) .018(3) Uiso d . 1 . H
H18 .6611(14) .7970(12) -.0577(7) .022(3) Uiso d . 1 . H
H19 .5033(14) .8616(13) -.0362(7) .025(3) Uiso d . 1 . H
H20 .5150(15) .5806(14) -.1021(8) .035(4) Uiso d . 1 . H
H21 .4686(16) .7029(14) -.1603(9) .043(4) Uiso d . 1 . H
H22 .3570(16) .6618(14) -.0920(8) .036(4) Uiso d . 1 . H
H23 .4808(13) .6560(12) .2066(7) .019(3) Uiso d . 1 . H
H24 .4407(13) .8196(12) .2217(7) .017(3) Uiso d . 1 . H
H25 .5284(14) .8249(13) .3629(7) .025(3) Uiso d . 1 . H
H26 .6153(15) .6805(13) .3529(8) .028(3) Uiso d . 1 . H
H27 .2814(14) .6900(13) .3265(7) .025(3) Uiso d . 1 . H
H28 .3773(15) .5562(14) .3317(8) .034(4) Uiso d . 1 . H
H29 .4625(17) .6181(15) .4806(9) .045(4) Uiso d . 1 . H
H30 .3583(16) .7487(15) .4728(9) .040(4) Uiso d . 1 . H
H31 .2770(18) .6019(16) .4660(9) .051(4) Uiso d . 1 . H
H32 .8596(13) .9151(11) .2343(7) .015(3) Uiso d . 1 . H
H33 .7797(12) .8654(11) .3131(7) .015(3) Uiso d . 1 . H
H34 .5602(14) 1.0307(12) .2698(7) .022(3) Uiso d . 1 . H
H35 .6772(14) 1.0836(12) .2073(7) .023(3) Uiso d . 1 . H
H36 .7306(14) 1.0965(13) .3880(8) .029(3) Uiso d . 1 . H
H37 .8658(15) 1.1310(13) .3312(8) .030(3) Uiso d . 1 . H
H38 .7536(15) 1.3440(13) .3755(8) .031(3) Uiso d . 1 . H
H39 .5883(17) 1.2932(14) .3332(8) .035(4) Uiso d . 1 . H
H40 .7301(16) 1.3286(15) .2772(9) .043(4) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni S1 2 2.1987(8) no
Ni S1 . 2.1988(8) yes
Ni S2 2 2.2008(7) no
Ni S2 . 2.2009(7) yes
S1 C1 . 1.7633(11) yes
S2 C1 . 1.7461(12) yes
C1 N1 . 1.2926(14) yes
C2 N1 . 1.4010(14) yes
C2 C7 . 1.4030(15) yes
C2 C3 . 1.402(2) yes
C3 C4 . 1.377(2) yes
C3 H1 . .943(14) no
C4 C5 . 1.397(2) yes
C4 H2 . .936(13) no
C5 C6 . 1.395(2) yes
C5 C8 . 1.441(2) yes
C6 C7 . 1.385(2) yes
C6 H3 . .971(12) no
C7 H4 . .958(12) no
C8 N2 . 1.1448(15) yes
C9 C10 . 1.5158(15) no
C9 N3 . 1.5253(12) no
C9 H5 . .997(11) no
C9 H6 . .977(11) no
C10 C11 . 1.5209(15) no
C10 H7 . .947(12) no
C10 H8 . 1.012(13) no
C11 C12 . 1.511(2) no
C11 H9 . 1.015(15) no
C11 H10 . .95(2) no
C12 H11 . .99(2) no
C12 H12 . .99(2) no
C12 H13 . 1.01(2) no
C13 C14 . 1.5179(14) no
C13 N3 . 1.5238(13) no
C13 H14 . .969(11) no
C13 H15 . .957(11) no
C14 C15 . 1.5241(15) no
C14 H16 . .967(12) no
C14 H17 . .956(11) no
C15 C16 . 1.519(2) no
C15 H18 . .979(12) no
C15 H19 . .929(12) no
C16 H20 . .990(13) no
C16 H21 . .948(14) no
C16 H22 . .991(14) no
C17 C18 . 1.518(2) no
C17 N3 . 1.5241(13) no
C17 H23 . 1.000(11) no
C17 H24 . .988(11) no
C18 C19 . 1.526(2) no
C18 H25 . .990(12) no
C18 H26 . .981(12) no
C19 C20 . 1.517(2) no
C19 H27 . .988(12) no
C19 H28 . .968(13) no
C20 H29 . 1.000(14) no
C20 H30 . .946(14) no
C20 H31 . .95(2) no
C21 N3 . 1.5173(13) no
C21 C22 . 1.5234(14) no
C21 H32 . .969(11) no
C21 H33 . .975(11) no
C22 C23 . 1.5273(15) no
C22 H34 . .992(12) no
C22 H35 . .964(12) no
C23 C24 . 1.517(2) no
C23 H36 . 1.017(12) no
C23 H37 . .967(13) no
C24 H38 . .954(13) no
C24 H39 . .981(14) no
C24 H40 . .966(14) no