#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012243.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_2012243
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1174
_journal_page_last  1176
_publ_section_title
;
Short intramolecular S..O interactions in S-substituted
2-mercaptoacetophenones
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Creed, Tim'
  'Leardini, Rino'
  'McNab, Hamish'
  'Nanni, Daniele'
  'Nicolson, Iain S.'
  'Parkin, Andrew'
  'Parsons, Simon'
_chemical_formula_moiety  'C14 H12 O S'
_chemical_formula_sum  'C14 H12 O S'
_chemical_formula_weight  228.30
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.0151(7)
_cell_length_b  12.7805(14)
_cell_length_c  10.6400(12)
_cell_angle_alpha  90.00
_cell_angle_beta  105.497(7)
_cell_angle_gamma  90.00
_cell_volume  1181.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.284
_diffrn_ambient_temperature  293(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
  C1  .9941(2)  .37915(15)  .10751(17)  .0437(4) Uani d . 1 . . C
  C11  .9209(2)  .28736(16)  .02984(19)  .0518(5) Uani d . 1 . . C
  O11  .79066(19)  .26176(13)  .02729(18)  .0729(5) Uani d . 1 . . O
  C12 1.0095(3)  .2247(2)  -.0446(3)  .0801(8) Uani d . 1 . . C
  H12A 1.0990  .1951  .0151  .120 Uiso calc R 1 . . H
  H12B 1.0408  .2693  -.1055  .120 Uiso calc R 1 . . H
  H12C  .9456  .1695  -.0910  .120 Uiso calc R 1 . . H
  C2  .9116(2)  .44574(15)  .17073(17)  .0430(4) Uani d . 1 . . C
  S21  .71436(5)  .42206(4)  .15644(5)  .0572(2) Uani d . 1 . . S
  C22  .6611(2)  .52844(16)  .24334(19)  .0487(5) Uani d . 1 . . C
  C23  .5953(3)  .61685(19)  .1771(2)  .0625(6) Uani d . 1 . . C
  H23  .5923  .6252  .0896  .075 Uiso calc R 1 . . H
  C24  .5339(3)  .6931(2)  .2403(3)  .0743(7) Uani d . 1 . . C
  H24  .4893  .7524  .1950  .089 Uiso calc R 1 . . H
  C25  .5384(3)  .6819(2)  .3695(3)  .0670(6) Uani d . 1 . . C
  H25  .4964  .7331  .4118  .080 Uiso calc R 1 . . H
  C26  .6055(3)  .5944(2)  .4358(2)  .0663(6) Uani d . 1 . . C
  H26  .6105  .5872  .5239  .080 Uiso calc R 1 . . H
  C27  .6653(2)  .51726(19)  .3734(2)  .0576(5) Uani d . 1 . . C
  H27  .7085  .4576  .4188  .069 Uiso calc R 1 . . H
  C3  .9885(2)  .52901(17)  .24371(19)  .0512(5) Uani d . 1 . . C
  H3  .9354  .5731  .2860  .061 Uiso calc R 1 . . H
  C4 1.1424(2)  .54780(19)  .2548(2)  .0596(6) Uani d . 1 . . C
  H4 1.1916  .6039  .3044  .072 Uiso calc R 1 . . H
  C5 1.2232(2)  .4838(2)  .1927(2)  .0635(6) Uani d . 1 . . C
  H5 1.3266  .4966  .1995  .076 Uiso calc R 1 . . H
  C6 1.1497(2)  .40116(18)  .1208(2)  .0554(5) Uani d . 1 . . C
  H6 1.2050  .3580  .0793  .066 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
  C1  .0437(10)  .0464(10)  .0400(9)  .0013(8)  .0096(8)  .0057(8)
  C11  .0579(12)  .0464(11)  .0507(10)  .0017(9)  .0142(9)  .0030(9)
  O11  .0691(10)  .0651(10)  .0878(11)  -.0200(8)  .0268(9)  -.0218(9)
  C12  .0855(18)  .0669(15)  .0932(19)  -.0034(13)  .0332(15)  -.0246(14)
  C2  .0408(9)  .0482(10)  .0389(9)  -.0024(8)  .0087(7)  .0041(8)
  S21  .0431(3)  .0636(4)  .0671(4)  -.0118(2)  .0187(2)  -.0156(3)
  C22  .0361(9)  .0565(12)  .0542(11)  -.0042(8)  .0133(8)  -.0007(9)
  C23  .0619(13)  .0664(14)  .0573(12)  -.0016(11)  .0124(10)  .0078(11)
  C24  .0686(15)  .0582(14)  .0894(18)  .0085(12)  .0094(13)  .0072(13)
  C25  .0522(12)  .0635(14)  .0865(17)  -.0006(11)  .0204(12)  -.0158(13)
  C26  .0649(14)  .0795(17)  .0602(13)  -.0020(12)  .0266(11)  -.0056(12)
  C27  .0542(12)  .0624(13)  .0579(12)  .0046(10)  .0177(10)  .0074(10)
  C3  .0470(10)  .0589(12)  .0479(10)  -.0054(9)  .0129(8)  -.0079(9)
  C4  .0456(11)  .0707(14)  .0578(12)  -.0146(10)  .0056(9)  -.0113(11)
  C5  .0386(10)  .0817(16)  .0691(13)  -.0076(10)  .0125(10)  -.0061(12)
  C6  .0457(11)  .0649(13)  .0568(11)  .0054(9)  .0160(9)  .0009(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
  C1 C6 . 1.400(3) Y
  C1 C2 . 1.414(3) Y
  C1 C11 . 1.484(3) Y
  C11 O11 . 1.213(2) Y
  C11 C12 . 1.498(3) Y
  C2 C3 . 1.389(3) Y
  C2 S21 . 1.7694(18) Y
  S21 C22 . 1.781(2) Y
  C22 C23 . 1.379(3) N
  C22 C27 . 1.382(3) N
  C23 C24 . 1.381(3) N
  C24 C25 . 1.372(4) N
  C25 C26 . 1.374(4) N
  C26 C27 . 1.376(3) N
  C3 C4 . 1.381(3) Y
  C4 C5 . 1.376(3) Y
  C5 C6 . 1.367(3) Y
  C3 H3 .  .93 ?
  C4 H4 .  .93 ?
  C5 H5 .  .93 ?
  C6 H6 .  .93 ?
  C12 H12A .  .96 ?
  C12 H12B .  .96 ?
  C12 H12C .  .96 ?
  C23 H23 .  .93 ?
  C24 H24 .  .93 ?
  C25 H25 .  .93 ?
  C26 H26 .  .93 ?
  C27 H27 .  .93 ?
_cod_database_code 2012243