#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011459.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_2011459
loop_
_publ_author_name
'Bates, Robert B.'
'Carducci, Michael D.'
'Diez, Anna'
'Forns, Pilar'
'Kane, Vinayak V.'
'Rubiralta, Mario'
_publ_section_title
;
Absolute configuration of a C~2~-symmetric bis(thiophenol)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e484
_journal_page_last               e484
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C39 H54 O4 S2'
_chemical_formula_sum            'C39 H54 O4 S2'
_chemical_formula_weight         650.94
_chemical_melting_point          410.1(10)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.3218(7)
_cell_length_b                   9.3218(7)
_cell_length_c                   73.631(8)
_cell_measurement_temperature    170(2)
_cell_volume                     5541.0(8)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.170
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '136-138 C' was changed to
'410.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
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               2011459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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
S1 .42837(10) .94525(8) .038077(9) .0476(2) Uani d . 1 . . S
O1 .4573(2) .9375(2) .07214(2) .0458(5) Uani d . 1 . . O
O2 .5655(3) 1.1976(2) .06127(2) .0561(6) Uani d . 1 . . O
C6 .4955(4) 1.0499(3) .05917(3) .0429(7) Uani d . 1 . . C
C7 .5041(4) 1.0019(3) .09096(3) .0428(7) Uani d . 1 . . C
H7A .4861 1.0982 .0927 .051 Uiso calc R 1 . . H
C8 .3898(4) .8613(3) .10353(3) .0433(7) Uani d . 1 . . C
H8A .4135 .7690 .1016 .052 Uiso calc R 1 . . H
C12 .6843(4) 1.0565(4) .09414(3) .0492(7) Uani d . 1 . . C
H12A .7535 1.1477 .0857 .059 Uiso calc R 1 . . H
H12B .7029 .9629 .0915 .059 Uiso calc R 1 . . H
C2' .5189(4) 1.1192(3) .02316(3) .0450(7) Uani d . 1 . . C
C9 .4425(4) .9234(4) .12306(3) .0545(8) Uani d . 1 . . C
H9A .4237 1.0174 .1253 .065 Uiso calc R 1 . . H
H9B .3724 .8336 .1316 .065 Uiso calc R 1 . . H
C4 -.0299(5) 1.0000 .0000 .0675(13) Uani d S 1 . . C
H4A -.0631 1.0544 -.0087 .081 Uiso d R 1 . . H
C1' .4233(3) 1.1554(3) .01144(3) .0428(7) Uani d . 1 . . C
C1 .2398(3) 1.0454(3) .00927(3) .0435(7) Uani d . 1 . . C
H1A .1996 .9601 .0191 .052 Uiso calc R 1 . . H
C11 .7377(4) 1.1148(4) .11357(4) .0508(8) Uani d . 1 . . C
H11A .7252 1.2139 .1157 .061 Uiso calc R 1 . . H
C6' .5087(4) 1.2957(4) .00040(4) .0548(8) Uani d . 1 . . C
H6'A .4472 1.3238 -.0077 .066 Uiso calc R 1 . . H
C3' .6907(4) 1.2161(4) .02328(4) .0616(9) Uani d . 1 . . C
H3'A .7540 1.1879 .0311 .074 Uiso calc R 1 . . H
C5 .1303(4) 1.1253(4) .00921(4) .0626(9) Uani d . 1 . . C
H5A .1088 1.1476 .0218 .075 Uiso calc R 1 . . H
H5B .1843 1.2309 .0024 .075 Uiso calc R 1 . . H
C10 .6225(4) .9785(4) .12664(4) .0565(8) Uani d . 1 . . C
H10A .6396 .8823 .1254 .068 Uiso calc R 1 . . H
H10B .6507 1.0196 .1393 .068 Uiso calc R 1 . . H
C16 .9186(4) 1.1656(4) .11673(4) .0711(10) Uani d . 1 . . C
H16A .9502 1.2069 .1292 .107 Uiso calc R 1 . . H
H16B .9887 1.2530 .1081 .107 Uiso calc R 1 . . H
H16C .9332 1.0695 .1149 .107 Uiso calc R 1 . . H
C5' .6768(5) 1.3933(4) .00085(4) .0698(10) Uani d . 1 . . C
H5'A .7299 1.4893 -.0066 .084 Uiso calc R 1 . . H
C4' .7702(4) 1.3535(4) .01207(4) .0756(11) Uani d . 1 . . C
H4'A .8876 1.4195 .0121 .091 Uiso calc R 1 . . H
C15 .0958(4) .6417(5) .11153(5) .0793(11) Uani d . 1 . . C
H15A .1378 .5641 .1113 .119 Uiso calc R 1 . . H
H15B -.0180 .5866 .1069 .119 Uiso calc R 1 . . H
H15C .0974 .6782 .1240 .119 Uiso calc R 1 . . H
C13 .2051(4) .7916(4) .09966(4) .0537(8) Uani d . 1 . . C
H13A .1859 .7519 .0868 .064 Uiso calc R 1 . . H
C14 .1493(4) .9194(5) .10114(5) .0759(11) Uani d . 1 . . C
H14A .0306 .8665 .0985 .114 Uiso calc R 1 . . H
H14B .2112 1.0090 .0924 .114 Uiso calc R 1 . . H
H14C .1701 .9649 .1135 .114 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
S1 .0635(5) .0379(4) .0334(4) .0194(4) -.0028(3) .0000(3)
O1 .0742(14) .0363(10) .0280(9) .0284(10) .0002(9) .0005(8)
O2 .0904(16) .0383(12) .0379(11) .0309(12) .0041(10) .0004(9)
C6 .0586(18) .0368(17) .0368(15) .0266(15) .0047(13) .0033(13)
C7 .0638(19) .0379(15) .0328(14) .0299(14) .0007(13) -.0037(11)
C8 .064(2) .0415(16) .0315(14) .0316(15) .0052(13) .0032(12)
C12 .065(2) .0448(17) .0410(16) .0302(16) .0019(14) .0011(14)
C2' .0522(19) .0390(16) .0308(14) .0131(15) .0025(13) -.0049(12)
C9 .077(2) .061(2) .0295(14) .0376(18) .0066(14) .0042(13)
C4 .069(2) .083(4) .055(3) .0417(18) .0049(13) .010(3)
C1' .0596(19) .0316(16) .0273(14) .0153(15) .0051(13) -.0018(12)
C1 .0552(19) .0404(16) .0301(13) .0202(15) .0028(13) .0007(12)
C11 .068(2) .0495(18) .0449(17) .0365(17) -.0095(15) -.0067(14)
C6' .077(2) .0364(17) .0350(15) .0163(18) .0026(15) .0015(13)
C3' .054(2) .064(2) .0467(18) .0145(18) -.0012(15) -.0062(16)
C5 .077(2) .069(2) .0533(19) .045(2) .0014(17) -.0056(17)
C10 .076(2) .062(2) .0402(16) .0407(18) -.0080(16) -.0009(15)
C16 .068(2) .071(2) .079(2) .038(2) -.0138(18) -.0059(18)
C5' .086(3) .0411(19) .0391(18) .000(2) .0160(18) .0011(15)
C4' .061(2) .066(2) .052(2) -.0046(19) .0112(18) -.0043(18)
C15 .069(2) .072(2) .084(2) .026(2) .013(2) .017(2)
C13 .065(2) .058(2) .0397(16) .0312(18) .0020(14) .0002(14)
C14 .077(3) .089(3) .080(2) .055(2) -.004(2) .005(2)
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
S1 C6 . 1.773(3) ?
S1 C2' . 1.783(3) ?
O1 C6 . 1.328(3) ?
O1 C7 . 1.487(3) ?
O2 C6 . 1.203(3) ?
C7 C12 . 1.510(4) ?
C7 C8 . 1.521(4) ?
C7 H7A . 1.0000 ?
C8 C13 . 1.532(4) ?
C8 C9 . 1.536(4) ?
C8 H8A . 1.0000 ?
C12 C11 . 1.523(4) ?
C12 H12A . .9900 ?
C12 H12B . .9900 ?
C2' C3' . 1.391(4) ?
C2' C1' . 1.398(4) ?
C9 C10 . 1.512(4) ?
C9 H9A . .9900 ?
C9 H9B . .9900 ?
C4 C5 . 1.520(4) ?
C4 C5 8_675 1.520(4) ?
C4 H4A . .9602 ?
C1' C6' . 1.402(4) ?
C1' C1 . 1.499(4) ?
C1 C5 . 1.535(4) ?
C1 C1 8_675 1.550(5) ?
C1 H1A . 1.0000 ?
C11 C16 . 1.524(4) ?
C11 C10 . 1.526(4) ?
C11 H11A . 1.0000 ?
C6' C5' . 1.364(4) ?
C6' H6'A . .9500 ?
C3' C4' . 1.387(4) ?
C3' H3'A . .9500 ?
C5 H5A . .9900 ?
C5 H5B . .9900 ?
C10 H10A . .9900 ?
C10 H10B . .9900 ?
C16 H16A . .9800 ?
C16 H16B . .9800 ?
C16 H16C . .9800 ?
C5' C4' . 1.378(5) ?
C5' H5'A . .9500 ?
C4' H4'A . .9500 ?
C15 C13 . 1.527(4) ?
C15 H15A . .9800 ?
C15 H15B . .9800 ?
C15 H15C . .9800 ?
C13 C14 . 1.524(4) ?
C13 H13A . 1.0000 ?
C14 H14A . .9800 ?
C14 H14B . .9800 ?
C14 H14C . .9800 ?