#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012107.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_2012107
loop_
_publ_author_name
'Husebye, Steinar'
'T\"ornroos, Karl W.'
'Haizhong, Zhu'
_publ_section_title
;
Chlorotris(N,N'-dicyclohexylthiourea-S)tellurium(II) chloride,
a tellurium complex with a TeClS~3~ coordination sphere
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              854
_journal_page_last               856
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C39 H72 Cl N6 S3 Te + , Cl -'
_chemical_formula_sum            'C39 H72 Cl2 N6 S3 Te'
_chemical_formula_weight         919.71
_chemical_melting_point          .415E-305
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1931(5)
_cell_length_b                   20.2156(4)
_cell_length_c                   23.1990(4)
_cell_measurement_temperature    173(2)
_cell_volume                     9470.2(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.290
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2012107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Te .656148(5) .419956(5) .152223(4) .03465(3) Uani d . 1 . . Te
S1 .60668(2) .50599(2) .222202(16) .04977(11) Uani d . 1 . . S
S2 .558814(19) .33958(2) .178341(16) .04086(9) Uani d . 1 . . S
S3 .722615(18) .31793(2) .092726(15) .03654(9) Uani d . 1 . . S
Cl1 .74515(2) .50907(2) .120565(17) .04852(10) Uani d . 1 . . Cl
Cl2 .584896(19) .186503(19) .390211(14) .03861(8) Uani d . 1 . . Cl
N1 .50470(7) .57313(6) .17613(5) .0422(3) Uani d . 1 . . N
H1A .4903 .6088 .1584 .051 Uiso calc R 1 . . H
C1 .56897(9) .56059(8) .17323(6) .0419(4) Uani d . 1 . . C
N2 .60757(7) .59019(6) .13482(6) .0450(3) Uani d . 1 . . N
H2A .6505 .5897 .1415 .054 Uiso calc R 1 . . H
C2 .45503(8) .53249(8) .20658(6) .0411(4) Uani d . 1 . . C
H2B .4782 .5063 .2371 .049 Uiso calc R 1 . . H
N3 .65212(6) .26522(6) .22576(5) .0385(3) Uani d . 1 . . N
H3A .6643 .2601 .1896 .046 Uiso calc R 1 . . H
C3 .42358(8) .48461(9) .16450(7) .0471(4) Uani d . 1 . . C
H3B .4582 .4552 .1485 .056 Uiso calc R 1 . . H
H3C .4038 .5097 .1321 .056 Uiso calc R 1 . . H
N4 .56410(6) .28963(6) .28545(5) .0384(3) Uani d . 1 . . N
H4A .5796 .2596 .3094 .046 Uiso calc R 1 . . H
C4 .37006(10) .44279(10) .19335(8) .0635(5) Uani d . 1 . . C
H4B .3481 .4148 .1640 .076 Uiso calc R 1 . . H
H4C .3908 .4132 .2222 .076 Uiso calc R 1 . . H
N5 .69269(6) .35750(6) -.01440(5) .0433(3) Uani d . 1 . . N
H5A .6690 .3529 -.0460 .052 Uiso calc R 1 . . H
C5 .31860(10) .48602(12) .22278(8) .0698(6) Uani d . 1 . . C
H5B .2940 .5116 .1934 .084 Uiso calc R 1 . . H
H5C .2866 .4577 .2436 .084 Uiso calc R 1 . . H
N6 .63414(7) .26871(7) .01749(5) .0473(3) Uani d . 1 . . N
H6A .6170 .2686 -.0174 .057 Uiso calc R 1 . . H
C6 .35123(11) .53330(10) .26491(9) .0688(6) Uani d . 1 . . C
H6B .3720 .5077 .2965 .083 Uiso calc R 1 . . H
H6C .3171 .5624 .2821 .083 Uiso calc R 1 . . H
C7 .40392(11) .57586(9) .23543(9) .0709(7) Uani d . 1 . . C
H7A .3827 .6047 .2063 .085 Uiso calc R 1 . . H
H7B .4258 .6045 .2644 .085 Uiso calc R 1 . . H
C8 .58495(8) .62394(8) .08183(6) .0402(4) Uani d . 1 . . C
H8A .5508 .6576 .0924 .048 Uiso calc R 1 . . H
C9 .55427(9) .57453(8) .03950(7) .0464(4) Uani d . 1 . . C
H9A .5867 .5392 .0308 .056 Uiso calc R 1 . . H
H9B .5149 .5537 .0573 .056 Uiso calc R 1 . . H
C10 .53408(9) .60916(9) -.01627(7) .0512(4) Uani d . 1 . . C
H10A .4986 .6416 -.0079 .061 Uiso calc R 1 . . H
H10B .5162 .5761 -.0437 .061 Uiso calc R 1 . . H
C11 .59288(9) .64478(9) -.04386(7) .0531(5) Uani d . 1 . . C
H11A .6264 .6119 -.0560 .064 Uiso calc R 1 . . H
H11B .5778 .6688 -.0786 .064 Uiso calc R 1 . . H
C12 .62396(9) .69325(9) -.00183(8) .0536(5) Uani d . 1 . . C
H12A .5920 .7291 .0066 .064 Uiso calc R 1 . . H
H12B .6636 .7134 -.0198 .064 Uiso calc R 1 . . H
C13 .64395(8) .65927(9) .05464(8) .0497(4) Uani d . 1 . . C
H13A .6796 .6268 .0469 .060 Uiso calc R 1 . . H
H13B .6614 .6927 .0819 .060 Uiso calc R 1 . . H
C14 .59426(7) .29470(8) .23501(6) .0349(3) Uani d . 1 . . C
C15 .69785(7) .24027(8) .27046(6) .0370(3) Uani d . 1 . . C
H15A .6733 .2087 .2959 .044 Uiso calc R 1 . . H
C16 .75419(8) .20343(9) .24123(8) .0526(4) Uani d . 1 . . C
H16A .7770 .2334 .2139 .063 Uiso calc R 1 . . H
H16B .7362 .1656 .2191 .063 Uiso calc R 1 . . H
C17 .80408(10) .17791(11) .28630(9) .0684(6) Uani d . 1 . . C
H17A .7826 .1436 .3104 .082 Uiso calc R 1 . . H
H17B .8421 .1572 .2663 .082 Uiso calc R 1 . . H
C18 .82896(9) .23336(11) .32477(9) .0674(6) Uani d . 1 . . C
H18A .8580 .2146 .3550 .081 Uiso calc R 1 . . H
H18B .8557 .2646 .3015 .081 Uiso calc R 1 . . H
C19 .77275(9) .27026(10) .35276(7) .0557(5) Uani d . 1 . . C
H19A .7906 .3076 .3756 .067 Uiso calc R 1 . . H
H19B .7488 .2403 .3794 .067 Uiso calc R 1 . . H
C20 .72465(8) .29678(8) .30747(7) .0456(4) Uani d . 1 . . C
H20A .6874 .3196 .3268 .055 Uiso calc R 1 . . H
H20B .7477 .3293 .2826 .055 Uiso calc R 1 . . H
C21 .50724(7) .32912(8) .30557(6) .0374(3) Uani d . 1 . . C
H21A .4946 .3606 .2742 .045 Uiso calc R 1 . . H
C22 .44834(8) .28519(9) .31802(7) .0464(4) Uani d . 1 . . C
H22A .4610 .2511 .3466 .056 Uiso calc R 1 . . H
H22B .4347 .2623 .2822 .056 Uiso calc R 1 . . H
C23 .39024(9) .32563(10) .34138(8) .0568(5) Uani d . 1 . . C
H23A .3743 .3561 .3110 .068 Uiso calc R 1 . . H
H23B .3534 .2954 .3514 .068 Uiso calc R 1 . . H
C24 .40961(10) .36528(10) .39410(8) .0635(5) Uani d . 1 . . C
H24A .4202 .3348 .4262 .076 Uiso calc R 1 . . H
H24B .3719 .3933 .4062 .076 Uiso calc R 1 . . H
C25 .46926(10) .40882(10) .38163(9) .0668(6) Uani d . 1 . . C
H25A .4830 .4314 .4176 .080 Uiso calc R 1 . . H
H25B .4566 .4432 .3533 .080 Uiso calc R 1 . . H
C26 .52773(9) .36913(9) .35791(8) .0528(4) Uani d . 1 . . C
H26A .5640 .3997 .3472 .063 Uiso calc R 1 . . H
H26B .5446 .3390 .3882 .063 Uiso calc R 1 . . H
C27 .68024(7) .31447(8) .02781(6) .0362(3) Uani d . 1 . . C
C28 .74112(7) .41152(7) -.01438(6) .0367(3) Uani d . 1 . . C
H28A .7480 .4264 .0263 .044 Uiso calc R 1 . . H
C29 .71280(8) .46861(9) -.04848(8) .0546(5) Uani d . 1 . . C
H29A .6711 .4836 -.0302 .066 Uiso calc R 1 . . H
H29B .7023 .4536 -.0880 .066 Uiso calc R 1 . . H
C30 .76150(9) .52635(9) -.05136(9) .0630(5) Uani d . 1 . . C
H30A .7424 .5619 -.0755 .076 Uiso calc R 1 . . H
H30B .7683 .5443 -.0121 .076 Uiso calc R 1 . . H
C31 .82687(10) .50572(11) -.07596(9) .0675(6) Uani d . 1 . . C
H31A .8580 .5435 -.0751 .081 Uiso calc R 1 . . H
H31B .8211 .4919 -.1166 .081 Uiso calc R 1 . . H
C32 .85528(9) .44852(11) -.04109(11) .0756(7) Uani d . 1 . . C
H32A .8647 .4638 -.0014 .091 Uiso calc R 1 . . H
H32B .8976 .4341 -.0586 .091 Uiso calc R 1 . . H
C33 .80722(9) .38965(9) -.03875(9) .0585(5) Uani d . 1 . . C
H33A .8008 .3716 -.0780 .070 Uiso calc R 1 . . H
H33B .8261 .3543 -.0143 .070 Uiso calc R 1 . . H
C34 .60891(8) .21889(8) .05719(7) .0404(4) Uani d . 1 . . C
H34A .6212 .2324 .0972 .048 Uiso calc R 1 . . H
C35 .53411(8) .21638(8) .05333(9) .0534(5) Uani d . 1 . . C
H35A .5209 .2053 .0134 .064 Uiso calc R 1 . . H
H35B .5156 .2604 .0628 .064 Uiso calc R 1 . . H
C36 .50584(10) .16501(9) .09468(10) .0675(6) Uani d . 1 . . C
H36A .5152 .1787 .1348 .081 Uiso calc R 1 . . H
H36B .4572 .1628 .0898 .081 Uiso calc R 1 . . H
C37 .53518(9) .09730(9) .08417(11) .0700(6) Uani d . 1 . . C
H37A .5217 .0813 .0456 .084 Uiso calc R 1 . . H
H37B .5180 .0659 .1133 .084 Uiso calc R 1 . . H
C38 .61008(10) .09982(10) .08767(11) .0725(6) Uani d . 1 . . C
H38A .6284 .0556 .0785 .087 Uiso calc R 1 . . H
H38B .6235 .1113 .1275 .087 Uiso calc R 1 . . H
C39 .63862(9) .15079(9) .04575(9) .0591(5) Uani d . 1 . . C
H39A .6873 .1528 .0503 .071 Uiso calc R 1 . . H
H39B .6288 .1372 .0057 .071 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
Te .03150(5) .04802(6) .02443(4) -.00137(4) -.00503(4) .00449(4)
S1 .0625(3) .0582(3) .02862(18) .0089(2) .00225(18) -.00049(18)
S2 .03182(19) .0584(3) .03241(18) -.00061(18) -.00359(15) .01299(17)
S3 .02987(19) .0475(2) .03225(17) .00064(17) -.00586(14) .00238(16)
Cl1 .0380(2) .0654(3) .0421(2) -.0145(2) -.00347(16) -.00345(19)
Cl2 .03915(19) .0488(2) .02788(15) .00325(17) -.00153(14) .00699(15)
N1 .0515(8) .0399(8) .0351(6) .0019(6) .0102(6) .0044(6)
C1 .0535(11) .0408(9) .0313(7) .0009(8) .0067(7) -.0057(6)
N2 .0464(8) .0474(8) .0412(7) .0000(6) .0067(6) .0025(6)
C2 .0515(10) .0415(9) .0305(7) -.0014(7) .0065(7) .0064(6)
N3 .0360(7) .0507(8) .0288(6) .0055(6) .0010(5) .0041(5)
C3 .0457(10) .0584(11) .0371(8) -.0016(8) .0066(7) -.0030(7)
N4 .0328(7) .0472(8) .0352(6) .0067(6) .0033(5) .0137(6)
C4 .0646(12) .0775(14) .0483(10) -.0218(11) .0059(9) -.0041(10)
N5 .0471(8) .0523(9) .0305(6) -.0137(7) -.0109(6) .0037(6)
C5 .0503(11) .1038(18) .0552(11) -.0003(12) .0127(9) .0257(12)
N6 .0528(8) .0538(9) .0355(7) -.0170(7) -.0109(6) .0034(6)
C6 .0828(15) .0656(13) .0580(12) .0075(11) .0406(11) .0079(10)
C7 .0963(17) .0523(12) .0643(12) -.0012(11) .0509(12) -.0038(9)
C8 .0467(9) .0334(8) .0405(8) .0028(7) .0133(7) .0006(6)
C9 .0665(11) .0343(9) .0384(8) -.0046(8) .0132(8) -.0014(7)
C10 .0711(12) .0454(10) .0371(8) -.0002(9) .0101(8) -.0006(7)
C11 .0668(12) .0488(11) .0437(9) .0103(9) .0196(8) .0096(8)
C12 .0539(11) .0420(10) .0650(11) .0014(9) .0224(9) .0152(9)
C13 .0470(10) .0455(10) .0566(10) -.0024(8) .0146(8) .0061(8)
C14 .0328(8) .0398(9) .0321(7) -.0031(7) -.0019(6) .0048(6)
C15 .0341(8) .0406(9) .0365(7) .0021(7) .0004(6) .0106(6)
C16 .0476(10) .0601(12) .0502(10) .0153(9) .0065(8) .0072(9)
C17 .0557(12) .0766(15) .0727(13) .0312(11) .0079(10) .0204(11)
C18 .0418(11) .0916(17) .0689(13) .0041(10) -.0095(9) .0272(12)
C19 .0464(10) .0683(13) .0523(10) -.0061(9) -.0139(8) .0099(9)
C20 .0403(9) .0483(10) .0482(9) -.0010(8) -.0067(7) .0075(8)
C21 .0339(8) .0429(9) .0352(7) .0056(7) .0032(6) .0114(6)
C22 .0344(9) .0550(11) .0497(9) -.0044(8) .0004(7) -.0040(8)
C23 .0363(9) .0774(14) .0566(11) .0026(9) .0085(8) .0059(10)
C24 .0610(12) .0832(15) .0462(10) .0198(11) .0152(9) .0048(10)
C25 .0728(14) .0576(13) .0700(13) .0121(11) -.0039(11) -.0189(10)
C26 .0451(10) .0457(10) .0676(12) -.0036(8) -.0048(8) -.0094(9)
C27 .0329(8) .0432(9) .0326(7) -.0005(7) -.0019(6) -.0031(6)
C28 .0357(8) .0426(9) .0317(7) -.0048(7) -.0014(6) -.0019(6)
C29 .0396(10) .0565(12) .0677(12) -.0004(8) .0008(8) .0182(9)
C30 .0570(12) .0521(12) .0800(14) -.0012(9) .0037(10) .0189(10)
C31 .0641(13) .0747(15) .0636(12) -.0232(11) .0189(10) .0002(11)
C32 .0384(11) .0733(15) .1151(19) -.0036(10) .0181(11) -.0105(14)
C33 .0435(10) .0539(12) .0779(13) .0032(9) .0089(9) -.0100(10)
C34 .0395(9) .0400(9) .0416(8) -.0051(7) -.0043(7) .0020(7)
C35 .0411(10) .0371(10) .0820(13) .0053(8) -.0013(9) .0073(9)
C36 .0424(11) .0504(12) .1096(17) -.0014(9) .0146(11) .0081(11)
C37 .0517(12) .0391(11) .1193(19) -.0017(9) .0037(12) .0146(11)
C38 .0526(12) .0464(11) .1185(19) .0123(9) -.0041(12) .0187(12)
C39 .0374(10) .0574(12) .0825(14) .0085(8) .0032(9) -.0002(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
Te S1 . 2.5803(4) yes
Te S2 . 2.6211(4) yes
Te S3 . 2.8214(4) yes
Te Cl1 . 2.6485(4) yes
S1 C1 . 1.7576(17) yes
N1 C1 . 1.324(2) yes
N1 H1A . .8800 ?
N1 C2 . 1.4766(19) yes
N2 C1 . 1.326(2) yes
N2 C8 . 1.478(2) yes
N2 H2A . .8800 ?
S2 C14 . 1.7504(14) yes
N3 C14 . 1.3290(18) yes
N3 H3A . .8800 ?
N3 C15 . 1.4774(17) yes
S3 C27 . 1.7336(14) yes
N4 C14 . 1.3232(17) yes
N4 C21 . 1.4743(19) yes
N4 H4A . .8800 ?
N5 C27 . 1.3337(18) yes
N5 C28 . 1.4660(19) yes
N5 H5A . .8800 ?
N6 C27 . 1.3341(19) yes
N6 C34 . 1.4568(19) yes
N6 H6A . .8800 ?
C2 C7 . 1.511(2) ?
C2 C3 . 1.514(2) ?
C2 H2B . 1.0000 ?
C3 C4 . 1.527(2) ?
C3 H3B . .9900 ?
C3 H3C . .9900 ?
C4 C5 . 1.520(3) ?
C4 H4B . .9900 ?
C4 H4C . .9900 ?
C5 C6 . 1.518(3) ?
C5 H5B . .9900 ?
C5 H5C . .9900 ?
C6 C7 . 1.530(2) ?
C6 H6B . .9900 ?
C6 H6C . .9900 ?
C7 H7A . .9900 ?
C7 H7B . .9900 ?
C8 C13 . 1.526(2) ?
C8 C9 . 1.532(2) ?
C8 H8A . 1.0000 ?
C9 C10 . 1.527(2) ?
C9 H9A . .9900 ?
C9 H9B . .9900 ?
C10 C11 . 1.529(2) ?
C10 H10A . .9900 ?
C10 H10B . .9900 ?
C11 C12 . 1.518(3) ?
C11 H11A . .9900 ?
C11 H11B . .9900 ?
C12 C13 . 1.533(2) ?
C12 H12A . .9900 ?
C12 H12B . .9900 ?
C13 H13A . .9900 ?
C13 H13B . .9900 ?
C15 C16 . 1.519(2) ?
C15 C20 . 1.528(2) ?
C15 H15A . 1.0000 ?
C16 C17 . 1.541(2) ?
C16 H16A . .9900 ?
C16 H16B . .9900 ?
C17 C18 . 1.518(3) ?
C17 H17A . .9900 ?
C17 H17B . .9900 ?
C18 C19 . 1.505(3) ?
C18 H18A . .9900 ?
C18 H18B . .9900 ?
C19 C20 . 1.528(2) ?
C19 H19A . .9900 ?
C19 H19B . .9900 ?
C20 H20A . .9900 ?
C20 H20B . .9900 ?
C21 C22 . 1.512(2) ?
C21 C26 . 1.517(2) ?
C21 H21A . 1.0000 ?
C22 C23 . 1.529(2) ?
C22 H22A . .9900 ?
C22 H22B . .9900 ?
C23 C24 . 1.514(3) ?
C23 H23A . .9900 ?
C23 H23B . .9900 ?
C24 C25 . 1.520(3) ?
C24 H24A . .9900 ?
C24 H24B . .9900 ?
C25 C26 . 1.530(3) ?
C25 H25A . .9900 ?
C25 H25B . .9900 ?
C26 H26A . .9900 ?
C26 H26B . .9900 ?
C28 C29 . 1.511(2) ?
C28 C33 . 1.516(2) ?
C28 H28A . 1.0000 ?
C29 C30 . 1.528(2) ?
C29 H29A . .9900 ?
C29 H29B . .9900 ?
C30 C31 . 1.497(3) ?
C30 H30A . .9900 ?
C30 H30B . .9900 ?
C31 C32 . 1.523(3) ?
C31 H31A . .9900 ?
C31 H31B . .9900 ?
C32 C33 . 1.537(3) ?
C32 H32A . .9900 ?
C32 H32B . .9900 ?
C33 H33A . .9900 ?
C33 H33B . .9900 ?
C34 C35 . 1.514(2) ?
C34 C39 . 1.525(2) ?
C34 H34A . 1.0000 ?
C35 C36 . 1.525(2) ?
C35 H35A . .9900 ?
C35 H35B . .9900 ?
C36 C37 . 1.511(3) ?
C36 H36A . .9900 ?
C36 H36B . .9900 ?
C37 C38 . 1.515(3) ?
C37 H37A . .9900 ?
C37 H37B . .9900 ?
C38 C39 . 1.530(3) ?
C38 H38A . .9900 ?
C38 H38B . .9900 ?
C39 H39A . .9900 ?
C39 H39B . .9900 ?