#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012244.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_2012244
loop_
_publ_author_name
'Creed, Tim'
'Leardini, Rino'
'McNab, Hamish'
'Nanni, Daniele'
'Nicolson, Iain S.'
'Parkin, Andrew'
'Parsons, Simon'
_publ_section_title
;
Short intramolecular S..O interactions in S-substituted
2-mercaptoacetophenones
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1174
_journal_page_last               1176
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H14 O S'
_chemical_formula_sum            'C15 H14 O S'
_chemical_formula_weight         242.32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8838(18)
_cell_length_b                   14.719(3)
_cell_length_c                   21.277(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2469.1(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.304
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012244
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
C1 .1098(2) .54262(13) .21073(9) .0250(5) Uani d . 1 . . C
C11 .0473(3) .45532(13) .23716(9) .0289(5) Uani d . 1 . . C
O11 -.0116(2) .39745(10) .20286(7) .0433(4) Uani d . 1 . . O
C12 .0611(3) .43843(19) .30664(11) .0378(6) Uani d . 1 . . C
H12A .028(5) .379(3) .3148(15) .098(12) Uiso d . 1 . . H
H12B .003(4) .479(2) .3301(14) .086(11) Uiso d . 1 . . H
H12C .179(4) .4493(19) .3216(14) .073(10) Uiso d . 1 . . H
C2 .1637(2) .54871(12) .14744(9) .0235(5) Uani d . 1 . . C
C3 .2257(3) .63192(13) .12562(10) .0287(5) Uani d . 1 . . C
H3A .261(3) .6370(13) .0833(10) .022(5) Uiso d . 1 . . H
C4 .2301(3) .70738(14) .16445(11) .0337(5) Uani d . 1 . . C
H4A .274(3) .7627(17) .1489(11) .047(7) Uiso d . 1 . . H
C5 .1723(3) .70216(15) .22569(11) .0358(6) Uani d . 1 . . C
H5A .176(3) .7521(16) .2519(12) .042(6) Uiso d . 1 . . H
C6 .1152(3) .62014(14) .24819(11) .0319(5) Uani d . 1 . . C
H6A .080(3) .6146(14) .2894(10) .029(6) Uiso d . 1 . . H
S21 .15434(6) .45227(3) .09782(2) .0243(2) Uani d . 1 . . S
C21 .2889(3) .48540(15) .03213(10) .0298(5) Uani d . 1 . . C
H21A .397(3) .5042(16) .0495(10) .036(6) Uiso d . 1 . . H
H21B .237(3) .5364(15) .0090(11) .037(6) Uiso d . 1 . . H
C22 .3101(2) .40234(13) -.00845(9) .0246(5) Uani d . 1 . . C
C23 .4131(3) .33112(14) .01019(10) .0310(5) Uani d . 1 . . C
H23A .468(3) .3350(15) .0476(11) .043(7) Uiso d . 1 . . H
C24 .4301(3) .25422(16) -.02655(10) .0361(5) Uani d . 1 . . C
H24A .508(3) .2056(16) -.0124(11) .052(7) Uiso d . 1 . . H
C25 .3421(3) .24734(16) -.08266(10) .0348(5) Uani d . 1 . . C
H25A .353(3) .1945(18) -.1078(12) .057(8) Uiso d . 1 . . H
C26 .2370(3) .31730(16) -.10132(10) .0338(5) Uani d . 1 . . C
H26A .177(3) .3141(15) -.1394(11) .035(6) Uiso d . 1 . . H
C27 .2221(3) .39448(15) -.06478(9) .0291(5) Uani d . 1 . . C
H27A .148(3) .4426(16) -.0750(12) .044(7) Uiso d . 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
C1 .0223(10) .0263(11) .0264(11) .0025(8) -.0011(8) -.0039(8)
C11 .0255(10) .0320(11) .0292(11) .0005(9) .0063(9) -.0010(9)
O11 .0592(10) .0367(9) .0341(8) -.0190(8) .0076(8) -.0053(7)
C12 .0410(14) .0414(14) .0311(12) -.0008(12) .0053(11) .0039(11)
C2 .0214(10) .0207(10) .0284(11) .0033(8) -.0034(8) -.0012(8)
C3 .0331(11) .0248(11) .0282(12) -.0001(9) -.0008(10) .0005(9)
C4 .0391(13) .0224(11) .0395(13) .0000(10) -.0085(10) .0004(10)
C5 .0438(13) .0255(12) .0380(13) .0034(10) -.0070(10) -.0095(10)
C6 .0341(11) .0346(12) .0270(11) .0030(10) -.0004(9) -.0063(10)
S21 .0278(3) .0212(3) .0240(3) -.0011(2) .0030(2) -.00262(19)
C21 .0349(12) .0271(11) .0272(11) -.0049(10) .0059(9) .0011(9)
C22 .0253(10) .0261(10) .0223(10) -.0014(9) .0060(8) -.0010(8)
C23 .0311(11) .0382(13) .0238(11) .0022(10) .0003(9) -.0001(10)
C24 .0375(12) .0355(12) .0353(11) .0099(11) .0042(10) .0000(10)
C25 .0371(12) .0354(12) .0320(11) .0011(11) .0099(10) -.0086(10)
C26 .0311(11) .0467(13) .0238(11) -.0042(11) .0014(10) -.0042(10)
C27 .0275(11) .0340(12) .0257(11) .0046(10) .0030(9) .0026(9)
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
C1 C6 . 1.393(3) y
C1 C2 . 1.415(3) y
C1 C11 . 1.487(3) y
C11 O11 . 1.214(2) y
C11 C12 . 1.503(3) y
C12 H12A . .93(4) ?
C12 H12B . .90(3) ?
C12 H12C . 1.00(3) ?
C2 C3 . 1.398(3) y
C2 S21 . 1.7706(19) y
C3 C4 . 1.385(3) y
C3 H3A . .95(2) ?
C4 C5 . 1.382(3) y
C4 H4A . .94(2) ?
C5 C6 . 1.375(3) y
C5 H5A . .92(3) ?
C6 H6A . .92(2) ?
S21 C21 . 1.821(2) y
C21 C22 . 1.506(3) ?
C21 H21A . .97(2) ?
C21 H21B . .99(2) ?
C22 C23 . 1.384(3) ?
C22 C27 . 1.389(3) ?
C23 C24 . 1.382(3) ?
C23 H23A . .91(2) ?
C24 C25 . 1.384(3) ?
C24 H24A . .99(2) ?
C25 C26 . 1.380(3) ?
C25 H25A . .95(3) ?
C26 C27 . 1.382(3) ?
C26 H26A . .94(2) ?
C27 H27A . .94(2) ?