#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011387.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_2011387
loop_
_publ_author_name
'Husebye, Steinar'
'T\"ornroos, Karl W.'
_publ_section_title
;
trans-Tetrachlorobis(N,N'-dimethylimidazolidine-2-thione)tellurium(IV), a
thiourea complex of tellurium with asymmetric Te-S bonds
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1242
_journal_page_last               1244
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Te Cl4 (C5 H10 N2 S)2]'
_chemical_formula_moiety         'C10 H20 Cl4 N4 S2 Te'
_chemical_formula_sum            'C10 H20 Cl4 N4 S2 Te'
_chemical_formula_weight         529.82
_chemical_melting_point          478.0(10)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2386(9)
_cell_length_b                   9.4823(7)
_cell_length_c                   28.063(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3788.8(5)
_diffrn_ambient_temperature      100.0(10)
_exptl_crystal_density_diffrn    1.858
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '477-479' was changed to '478.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
Te11 .102760(11) .049734(16) .242349(5) .01306(3) Uani d . 1 . . Te
Cl11 .19498(5) .24040(7) .28532(2) .01974(12) Uani d . 1 . . Cl
Cl12 -.04698(5) .15363(7) .27557(2) .01874(12) Uani d . 1 . . Cl
Cl13 .25382(5) -.07279(7) .21541(3) .02271(13) Uani d . 1 . . Cl
Cl14 .00609(5) -.10731(7) .18858(3) .02074(13) Uani d . 1 . . Cl
S11 .10660(5) -.14988(8) .31852(3) .02094(14) Uani d . 1 . . S
S12 .09042(5) .19911(7) .16625(3) .01681(13) Uani d . 1 . . S
C11 .0148(2) -.0866(3) .35202(10) .0167(5) Uani d . 1 . . C
N11 .02363(17) .0077(3) .38712(9) .0189(5) Uani d . 1 . . N
N12 -.07546(18) -.1241(3) .34715(9) .0215(5) Uani d . 1 . . N
C12 -.0668(2) .0367(4) .40969(12) .0264(6) Uani d . 1 . . C
H12A -.0783 .1394 .4121 .040 Uiso calc R 1 . . H
H12B -.0699 -.0054 .4419 .040 Uiso calc R 1 . . H
N13 .09355(17) .4661(3) .20159(10) .0186(5) Uani d . 1 . . N
C13 -.1368(2) -.0331(4) .37618(13) .0261(7) Uani d . 1 . . C
H13A -.1837 -.0893 .3940 .039 Uiso calc R 1 . . H
H13B -.1697 .0375 .3563 .039 Uiso calc R 1 . . H
N14 .23302(18) .3861(3) .18049(9) .0187(5) Uani d . 1 . . N
C14 .1109(2) .0654(4) .40609(13) .0261(7) Uani d . 1 . . C
H14A .1340 .0045 .4318 .039 Uiso calc R 1 . . H
H14B .0995 .1603 .4186 .039 Uiso calc R 1 . . H
H14C .1580 .0701 .3806 .039 Uiso calc R 1 . . H
C15 -.1152(3) -.2067(4) .30815(13) .0322(8) Uani d . 1 . . C
H15A -.1345 -.1433 .2824 .048 Uiso calc R 1 . . H
H15B -.1698 -.2594 .3197 .048 Uiso calc R 1 . . H
H15C -.0678 -.2728 .2962 .048 Uiso calc R 1 . . H
C16 .1419(2) .3583(3) .18368(9) .0153(5) Uani d . 1 . . C
C17 .1573(2) .5826(3) .21488(11) .0212(6) Uani d . 1 . . C
H17A .1552 .6008 .2496 .032 Uiso calc R 1 . . H
H17B .1410 .6703 .1976 .032 Uiso calc R 1 . . H
C18 .2539(2) .5272(3) .19957(14) .0288(7) Uani d . 1 . . C
H18A .2821 .5884 .1748 .043 Uiso calc R 1 . . H
H18B .2973 .5214 .2271 .043 Uiso calc R 1 . . H
C19 -.0080(2) .4812(3) .20461(11) .0219(6) Uani d . 1 . . C
H19A -.0372 .4362 .1769 .033 Uiso calc R 1 . . H
H19B -.0244 .5816 .2051 .033 Uiso calc R 1 . . H
H19C -.0307 .4361 .2338 .033 Uiso calc R 1 . . H
C20 .3079(2) .2915(4) .16581(12) .0259(6) Uani d . 1 . . C
H20A .2828 .1960 .1620 .039 Uiso calc R 1 . . H
H20B .3573 .2909 .1901 .039 Uiso calc R 1 . . H
H20C .3342 .3239 .1354 .039 Uiso calc R 1 . . H
Te21 .138523(11) .557250(16) .015710(5) .01283(3) Uani d . 1 . . Te
Cl21 .22824(5) .75222(7) -.02688(2) .01925(12) Uani d . 1 . . Cl
Cl22 -.01340(5) .66041(7) -.01499(2) .01786(12) Uani d . 1 . . Cl
Cl23 .29155(5) .43233(7) .03818(3) .02160(13) Uani d . 1 . . Cl
Cl24 .04532(5) .39547(7) .06921(3) .02001(13) Uani d . 1 . . Cl
S21 .13812(5) .35895(8) -.05901(3) .01981(14) Uani d . 1 . . S
S22 .12815(5) .70077(7) .09389(3) .01634(12) Uani d . 1 . . S
C21 .0453(2) .4235(3) -.09225(9) .0169(5) Uani d . 1 . . C
N21 -.04472(18) .3872(3) -.08706(9) .0213(5) Uani d . 1 . . N
N22 .05509(17) .5172(3) -.12749(9) .0190(5) Uani d . 1 . . N
C22 -.1059(2) .4772(4) -.11634(12) .0237(6) Uani d . 1 . . C
H22A -.1397 .5473 -.0966 .036 Uiso calc R 1 . . H
H22B -.1521 .4204 -.1344 .036 Uiso calc R 1 . . H
N23 .27336(17) .8832(3) .08132(9) .0197(5) Uani d . 1 . . N
C23 -.0352(2) .5490(4) -.14982(12) .0260(6) Uani d . 1 . . C
H23A -.0387 .5091 -.1824 .039 Uiso calc R 1 . . H
H23B -.0461 .6520 -.1514 .039 Uiso calc R 1 . . H
N24 .13501(17) .9715(3) .06211(10) .0200(5) Uani d . 1 . . N
C24 -.0842(3) .3035(4) -.04857(13) .0328(8) Uani d . 1 . . C
H24A -.0336 .2534 -.0320 .049 Uiso calc R 1 . . H
H24B -.1288 .2350 -.0617 .049 Uiso calc R 1 . . H
H24C -.1168 .3656 -.0261 .049 Uiso calc R 1 . . H
C25 .1425(2) .5731(3) -.14643(12) .0232(6) Uani d . 1 . . C
H25A .1954 .5187 -.1337 .035 Uiso calc R 1 . . H
H25B .1491 .6722 -.1371 .035 Uiso calc R 1 . . H
H25C .1420 .5660 -.1813 .035 Uiso calc R 1 . . H
C26 .1819(2) .8599(3) .07796(10) .0164(5) Uani d . 1 . . C
C27 .2963(2) 1.0257(3) .06424(15) .0304(7) Uani d . 1 . . C
H27A .3385 1.0218 .0362 .046 Uiso calc R 1 . . H
H27B .3266 1.0822 .0896 .046 Uiso calc R 1 . . H
C28 .2006(2) 1.0870(3) .05085(11) .0232(6) Uani d . 1 . . C
H28A .1863 1.1722 .0699 .035 Uiso calc R 1 . . H
H28B .1981 1.1115 .0166 .035 Uiso calc R 1 . . H
C29 .3464(2) .7863(3) .09644(12) .0252(6) Uani d . 1 . . C
H29A .3626 .8051 .1298 .038 Uiso calc R 1 . . H
H29B .4021 .7992 .0764 .038 Uiso calc R 1 . . H
H29C .3237 .6892 .0933 .038 Uiso calc R 1 . . H
C30 .0339(2) .9864(3) .05649(11) .0204(6) Uani d . 1 . . C
H30A .0190 1.0013 .0228 .031 Uiso calc R 1 . . H
H30B .0120 1.0674 .0751 .031 Uiso calc R 1 . . H
H30C .0027 .9006 .0678 .031 Uiso calc R 1 . . 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
Te11 .01380(7) .01233(6) .01304(7) .00043(5) -.00038(6) -.00010(7)
Cl11 .0202(3) .0208(3) .0182(3) -.0011(2) -.0039(2) -.0011(2)
Cl12 .0185(3) .0176(3) .0200(3) .0027(2) .0018(2) -.0010(2)
Cl13 .0175(3) .0197(3) .0310(4) .0022(2) .0033(3) -.0016(3)
Cl14 .0218(3) .0175(3) .0229(3) -.0002(2) -.0023(2) -.0040(2)
S11 .0261(4) .0187(3) .0180(3) .0050(3) .0049(3) .0018(3)
S12 .0207(3) .0155(3) .0142(3) -.0017(2) -.0028(2) -.0001(2)
C11 .0139(13) .0172(12) .0189(13) -.0008(9) -.0007(10) .0023(10)
N11 .0126(11) .0255(12) .0186(11) .0009(9) -.0003(8) -.0039(9)
N12 .0208(13) .0217(12) .0219(12) -.0037(9) -.0027(9) .0040(9)
C12 .0182(14) .0362(17) .0249(15) .0033(12) .0048(11) -.0010(13)
N13 .0169(12) .0151(11) .0239(13) -.0003(8) -.0050(9) .0011(9)
C13 .0161(16) .0320(16) .0302(17) .0005(11) .0009(11) .0101(13)
N14 .0175(12) .0184(11) .0202(12) -.0001(9) -.0007(9) .0010(9)
C14 .0197(16) .0304(16) .0282(17) -.0004(11) -.0038(11) -.0074(13)
C15 .0377(19) .0295(16) .0295(17) -.0119(14) -.0168(15) .0061(13)
C16 .0184(13) .0163(11) .0110(10) -.0020(10) -.0021(9) .0039(9)
C17 .0235(14) .0170(12) .0232(13) -.0046(10) -.0018(11) -.0004(10)
C18 .0220(15) .0214(15) .0432(19) -.0041(11) -.0074(13) .0037(13)
C19 .0184(13) .0201(13) .0272(15) -.0008(10) .0008(11) .0008(11)
C20 .0184(15) .0331(16) .0263(15) .0039(12) .0004(11) .0009(12)
Te21 .01326(7) .01263(6) .01262(6) .00061(5) .00023(6) .00041(7)
Cl21 .0195(3) .0205(3) .0178(3) -.0021(2) .0029(2) .0020(2)
Cl22 .0163(3) .0176(3) .0197(3) .0023(2) -.0026(2) .0008(2)
Cl23 .0177(3) .0199(3) .0273(3) .0028(2) -.0025(2) .0027(3)
Cl24 .0207(3) .0171(3) .0223(3) -.0004(2) .0015(2) .0050(2)
S21 .0235(4) .0199(3) .0160(3) .0040(2) -.0038(2) -.0017(3)
S22 .0191(3) .0170(3) .0129(3) -.0017(2) .0018(2) -.0005(2)
C21 .0222(14) .0159(12) .0125(11) -.0016(9) -.0016(9) -.0045(9)
N21 .0168(13) .0252(12) .0218(12) -.0037(9) .0040(9) -.0048(10)
N22 .0161(12) .0249(12) .0158(11) .0004(9) -.0001(9) .0033(9)
C22 .0152(15) .0284(15) .0275(16) .0000(10) -.0008(11) -.0074(13)
N23 .0160(12) .0235(12) .0197(11) -.0026(9) .0000(9) -.0031(9)
C23 .0183(14) .0367(17) .0229(14) .0048(12) -.0039(11) .0017(13)
N24 .0196(13) .0158(10) .0247(13) .0004(8) .0050(9) -.0011(9)
C24 .038(2) .0327(17) .0279(17) -.0161(15) .0113(14) -.0043(13)
C25 .0189(16) .0273(15) .0234(15) -.0012(11) .0035(11) .0049(12)
C26 .0165(13) .0193(12) .0136(12) -.0033(10) .0041(10) -.0042(9)
C27 .0216(16) .0170(13) .053(2) -.0043(11) .0110(14) -.0051(13)
C28 .0272(16) .0165(12) .0258(14) -.0067(11) .0062(12) .0000(10)
C29 .0184(14) .0285(15) .0288(15) -.0004(11) -.0005(12) -.0034(12)
C30 .0219(15) .0184(13) .0209(14) .0045(10) -.0006(11) -.0007(10)
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
Te11 Cl11 . 2.5392(7) yes
Te11 Cl12 . 2.5270(7) yes
Te11 Cl13 . 2.5589(7) yes
Te11 Cl14 . 2.5276(7) yes
Te11 S11 . 2.8557(8) yes
Te11 S12 . 2.5686(7) yes
S11 C11 . 1.718(3) yes
S12 C16 . 1.747(3) yes
C11 N11 . 1.337(4) yes
C11 N12 . 1.341(4) yes
N11 C14 . 1.459(4) ?
N11 C12 . 1.460(4) ?
N12 C15 . 1.460(4) ?
N12 C13 . 1.473(4) ?
C12 C13 . 1.522(5) ?
N13 C16 . 1.331(4) yes
N13 C19 . 1.455(4) ?
N13 C17 . 1.477(4) ?
N14 C16 . 1.328(4) yes
N14 C20 . 1.453(4) ?
N14 C18 . 1.472(4) ?
C17 C18 . 1.535(5) ?
Te21 Cl21 . 2.5453(7) yes
Te21 Cl22 . 2.5256(7) yes
Te21 Cl23 . 2.5589(7) yes
Te21 Cl24 . 2.5236(7) yes
Te21 S21 . 2.8165(8) yes
Te21 S22 . 2.5859(7) yes
S21 C21 . 1.730(3) yes
S22 C26 . 1.750(3) yes
C21 N21 . 1.335(4) yes
C21 N22 . 1.337(4) yes
N21 C24 . 1.453(4) ?
N21 C22 . 1.471(4) ?
N22 C25 . 1.453(4) ?
N22 C23 . 1.461(4) ?
C22 C23 . 1.536(5) ?
N23 C26 . 1.325(4) yes
N23 C29 . 1.451(4) ?
N23 C27 . 1.470(4) ?
N24 C26 . 1.328(4) yes
N24 C30 . 1.455(4) ?
N24 C28 . 1.474(4) ?
C27 C28 . 1.529(5) ?