#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006640.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_2006640
loop_
_publ_author_name
'Smeets, Wilberth J.J.'
'Spek, Anthony L.'
'Henderson, Richard K.'
'Bouwman, Elisabeth'
'Reedijk, Jan'
_publ_section_title
;
[N,N'-Bis(2-thiobenzylidene)-1,2-phenylenediaminato]nickel(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1564
_journal_page_last               1566
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C20 H14 N2 S2)]'
_chemical_formula_moiety         'C20 H14 N2 Ni S2'
_chemical_formula_structural     '[Ni(C~20~H~14~N~2~S~2~)]'
_chemical_formula_sum            'C20 H14 N2 Ni S2'
_chemical_formula_weight         405.17
_chemical_name_common            '[Ni(tsalphen)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.520(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9518(5)
_cell_length_b                   17.6990(13)
_cell_length_c                   13.5035(11)
_cell_measurement_temperature    150
_cell_volume                     1633.5(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.648
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2006640
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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
Ni1 .01400(10) .01630(10) .01390(10) -.00070(10) .00490(10) .00030(10)
S1 .0208(2) .0226(3) .0155(2) -.0063(2) .0074(2) -.0018(2)
S2 .0159(2) .0208(3) .0253(3) -.0009(2) .0080(2) -.0044(2)
N1 .0165(8) .0192(8) .0154(8) .0017(6) .0046(6) .0019(6)
N2 .0154(8) .0176(8) .0155(8) .0014(6) .0038(6) .0025(6)
C1 .0202(10) .0164(9) .0170(9) -.0018(8) .0021(7) .0024(7)
C2 .0249(11) .0249(11) .0187(10) -.0055(9) .0067(8) .0009(8)
C3 .0273(12) .0259(11) .0266(11) -.0084(9) .0070(9) .0018(9)
C4 .0319(13) .0200(11) .0361(13) -.0093(9) .0095(10) -.0065(9)
C5 .0335(13) .0226(11) .0324(12) -.0044(9) .0144(10) -.0088(9)
C6 .0221(10) .0172(10) .0232(10) -.0009(8) .0067(8) -.0010(8)
C7 .0232(11) .0209(10) .0230(10) .0008(8) .0094(8) -.0030(8)
C8 .0163(9) .0218(10) .0153(9) .0016(8) .0052(7) .0035(8)
C9 .0235(11) .0253(11) .0197(10) -.0006(9) .0065(8) -.0008(8)
C10 .0258(11) .0302(12) .0178(10) .0044(9) .0102(8) .0010(8)
C11 .0202(10) .0292(11) .0211(10) .0008(9) .0098(8) .0053(8)
C12 .0189(10) .0229(10) .0191(10) -.0009(8) .0060(8) .0033(8)
C13 .0170(9) .0208(10) .0140(9) .0048(8) .0043(7) .0047(7)
C14 .0199(10) .0253(11) .0218(10) -.0034(8) .0091(8) -.0008(8)
C15 .0214(10) .0195(10) .0186(9) -.0025(8) .0056(8) -.0001(8)
C16 .0273(12) .0287(12) .0269(11) -.0092(9) .0119(9) -.0040(9)
C17 .0289(12) .0229(11) .0252(11) -.0106(9) .0069(9) -.0023(9)
C18 .0290(12) .0170(10) .0221(10) .0016(8) .0050(8) -.0001(8)
C19 .0212(10) .0192(10) .0225(10) .0031(8) .0057(8) .0012(8)
C20 .0179(10) .0164(9) .0174(9) .0009(7) .0043(7) .0036(7)
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_occupancy
Ni1 .17465(4) .177370(10) .44385(2) .01440(10) Uani 1.000
S1 .40312(7) .23468(3) .38545(4) .01910(10) Uani 1.000
S2 .25448(7) .08651(3) .35267(4) .0201(2) Uani 1.000
N1 .1443(2) .25022(10) .54312(12) .0168(5) Uani 1.000
N2 -.0582(2) .13246(9) .47167(12) .0160(5) Uani 1.000
C1 .4955(3) .31070(11) .45942(15) .0180(5) Uani 1.000
C2 .6621(3) .34662(13) .43664(16) .0225(6) Uani 1.000
C3 .7446(3) .40842(13) .48975(17) .0263(7) Uani 1.000
C4 .6645(4) .43750(13) .56947(18) .0289(7) Uani 1.000
C5 .5029(4) .40349(13) .59361(18) .0284(7) Uani 1.000
C6 .4145(3) .34011(12) .54004(16) .0205(6) Uani 1.000
C7 .2482(3) .30962(12) .57443(16) .0217(6) Uani 1.000
C8 -.0197(3) .23327(12) .59035(14) .0175(5) Uani 1.000
C9 -.0716(3) .27389(13) .66988(16) .0225(6) Uani 1.000
C10 -.2377(3) .25432(13) .70590(16) .0238(6) Uani 1.000
C11 -.3529(3) .19453(13) .66339(16) .0227(6) Uani 1.000
C12 -.2994(3) .15224(12) .58705(15) .0200(6) Uani 1.000
C13 -.1311(3) .17170(11) .54989(14) .0171(5) Uani 1.000
C14 -.1605(3) .07647(12) .42792(16) .0217(6) Uani 1.000
C15 -.1145(3) .02491(12) .35361(15) .0196(6) Uani 1.000
C16 -.2565(3) -.03111(13) .32021(17) .0268(7) Uani 1.000
C17 -.2275(3) -.08573(13) .25275(17) .0254(7) Uani 1.000
C18 -.0526(3) -.08620(12) .21559(16) .0227(6) Uani 1.000
C19 .0872(3) -.03218(12) .24632(16) .0208(6) Uani 1.000
C20 .0621(3) .02398(11) .31642(15) .0171(5) Uani 1.000
H21 .7180(17) .3282(6) .3844(16) .0270 Uiso 1.000
H31 .860(3) .4322(7) .4716(5) .0320 Uiso 1.000
H41 .7205(17) .4795(13) .6056(11) .0350 Uiso 1.000
H51 .4492(17) .4227(6) .6471(16) .0340 Uiso 1.000
H71 .2065(12) .3373(7) .6293(15) .0260 Uiso 1.000
H91 .006(2) .3144(12) .6987(8) .0270 Uiso 1.000
H101 -.2734(10) .2819(8) .7601(15) .0290 Uiso 1.000
H111 -.467(3) .1829(4) .6865(7) .0270 Uiso 1.000
H121 -.374(2) .1114(12) .5607(8) .0240 Uiso 1.000
H141 -.286(3) .0683(2) .4484(6) .0260 Uiso 1.000
H161 -.370(4) -.03084(13) .3442(8) .0320 Uiso 1.000
H171 -.317(3) -.1198(11) .2332(6) .0300 Uiso 1.000
H181 -.0305(7) -.1239(10) .1691(13) .0270 Uiso 1.000
H191 .202(3) -.03276(12) .2199(8) .0250 Uiso 1.000
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
Ni1 S1 . . 2.1519(6) yes
Ni1 S2 . . 2.1587(6) yes
Ni1 N1 . . 1.8992(17) yes
Ni1 N2 . . 1.9014(15) yes
S1 C1 . . 1.728(2) yes
S2 C20 . . 1.736(2) yes
N1 C7 . . 1.302(3) yes
N1 C8 . . 1.436(3) yes
N2 C13 . . 1.432(2) yes
N2 C14 . . 1.297(3) yes
C1 C2 . . 1.404(3) no
C1 C6 . . 1.413(3) no
C2 C3 . . 1.375(3) no
C3 C4 . . 1.397(3) no
C4 C5 . . 1.365(4) no
C5 C6 . . 1.413(3) no
C6 C7 . . 1.428(3) no
C8 C9 . . 1.394(3) no
C8 C13 . . 1.390(3) no
C9 C10 . . 1.377(3) no
C10 C11 . . 1.387(3) no
C11 C12 . . 1.379(3) no
C12 C13 . . 1.398(3) no
C14 C15 . . 1.435(3) no
C15 C16 . . 1.414(3) no
C15 C20 . . 1.409(3) no
C16 C17 . . 1.368(3) no
C17 C18 . . 1.397(3) no
C18 C19 . . 1.372(3) no
C19 C20 . . 1.405(3) no
C2 H21 . . .925(18) no
C3 H31 . . .976(19) no
C4 H41 . . .93(2) no
C5 H51 . . .935(18) no
C7 H71 . . .975(17) no
C9 H91 . . .938(18) no
C10 H101 . . .950(17) no
C11 H111 . . .93(2) no
C12 H121 . . .922(19) no
C14 H141 . . .97(2) no
C16 H161 . . .91(3) no
C17 H171 . . .872(19) no
C18 H181 . . .948(17) no
C19 H191 . . .93(2) no