#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006523.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_2006523
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1344
_journal_page_last   1345
_publ_section_title
;
4-Chlorophenyl 2,6-Dimethylphenyl Sulfone
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Jeyaraman, Jeyakanthan'
  'Velmurugan, D.'
_chemical_formula_sum   'C14 H13 Cl O2 S'
_chemical_formula_structural   'C14 H13 Cl O2 S'
_chemical_formula_weight   280.75
_symmetry_cell_setting   'Monoclinic'
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'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a   20.239(5)
_cell_length_b   10.911(2)
_cell_length_c   15.197(6)
_cell_angle_alpha   90.00
_cell_angle_beta   126.580(11)
_cell_angle_gamma   90.00
_cell_volume   2694.8(14)
_cell_formula_units_Z   8
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.384
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0513
_refine_ls_wR_factor_obs  .1371
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  H3  .1735(18)  .097(3)   1.072(3)  .123(11) Uiso d . 1 . H
  H4  .1026(17)  .285(3)   1.005(2)  .121(11) Uiso d . 1 . H
  H71  .0774(15)  .266(3)  .649(2)  .098(9) Uiso d . 1 . H
  H72  .1584(15)  .335(3)  .724(2)  .085(8) Uiso d . 1 . H
  H73  .0754(17)  .383(3)  .697(2)  .118(11) Uiso d . 1 . H
  H81  .2019(16)  -.110(3)  .949(2)  .096(9) Uiso d . 1 . H
  H82  .2302(15)  -.059(3)   1.059(2)  .087(9) Uiso d . 1 . H
  H83  .2843(17)  -.043(3)   1.022(2)  .119(11) Uiso d . 1 . H
  H9  .0806(16)  .375(3)  .842(2)  .096(10) Uiso d . 1 . H
  H2'  .2143(13)  -.215(3)  .7964(18)  .070(8) Uiso d . 1 . H
  H3'  .1185(14)  -.381(2)  .707(2)  .079(8) Uiso d . 1 . H
  H5'  -.0695(17)  -.137(3)  .558(2)  .104(10) Uiso d . 1 . H
  H6'  .0289(15)  .025(3)  .636(2)  .084(8) Uiso d . 1 . H
  S1  .19806(3)  .04551(6)  .78069(5)  .0552(2) Uani d . 1 . S
  Cl  -.04933(5)  -.39136(8)  .56848(8)  .1091(4) Uani d . 1 . Cl
  O1  .27978(9)  -.0011(2)  .8559(2)  .0741(6) Uani d . 1 . O
  O2  .18181(11)  .1154(2)  .68955(14)  .0739(5) Uani d . 1 . O
  C1  .16865(12)  .1294(2)  .8527(2)  .0545(6) Uani d . 1 . C
  C2  .18459(14)  .0757(3)  .9481(2)  .0660(7) Uani d . 1 . C
  C3  .1589(2)  .1382(4) 1.0024(2)  .0892(10) Uani d . 1 . C
  C4  .1208(2)  .2493(4)  .9663(3)  .0993(11) Uani d . 1 . C
  C5  .1061(2)  .3011(3)  .8745(3)  .0863(10) Uani d . 1 . C
  C6  .12948(13)  .2438(2)  .8137(2)  .0638(7) Uani d . 1 . C
  C7  .1103(2)  .3109(3)  .7148(3)  .0917(10) Uani d . 1 . C
  C8  .2276(2)  -.0448(3)  .9968(2)  .0884(10) Uani d . 1 . C
  C1'  .12839(13)  -.0798(2)  .7248(2)  .0525(6) Uani d . 1 . C
  C2'  .15767(14)  -.1986(2)  .7486(2)  .0645(7) Uani d . 1 . C
  C3'  .1031(2)  -.2949(2)  .7007(2)  .0726(8) Uani d . 1 . C
  C4'  .0204(2)  -.2713(3)  .6303(2)  .0701(8) Uani d . 1 . C
  C5'  -.0092(2)  -.1529(3)  .6048(3)  .0809(10) Uani d . 1 . C
  C6'  .0452(2)  -.0570(2)  .6526(2)  .0710(8) Uani d . 1 . C
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  .0560(2)  .0491(3)  .0665(3)  -.0029(2)  .0398(2)  -.0031(2)
  Cl  .1026(5)  .0744(5)  .1231(6)  -.0377(4)  .0525(5)  -.0133(4)
  O1  .0494(7)  .0729(12)  .0951(11)  .0000(8)  .0404(7)  -.0104(9)
  O2  .1011(9)  .0611(11)  .0815(9)  -.0083(9)  .0664(7)  -.0007(8)
  C1  .0483(9)  .0528(13)  .0628(11)  -.0078(9)  .0333(8)  -.0116(10)
  C2  .0524(10)  .086(2)  .0554(11)  -.0117(12)  .0296(9)  -.0097(12)
  C3  .0762(14)  .128(3)  .0676(13)  -.016(2)  .0449(11)  -.024(2)
  C4  .0842(14)  .128(3)  .098(2)  -.022(2)  .0613(12)  -.053(2)
  C5  .0706(13)  .068(2)  .119(2)  -.0084(13)  .0563(13)  -.029(2)
  C6  .0561(10)  .0509(13)  .0861(14)  -.0087(10)  .0432(10)  -.0138(11)
  C7  .098(2)  .059(2)  .135(2)  .0134(14)  .0783(15)  .024(2)
  C8  .085(2)  .105(2)  .0714(14)  .005(2)  .0443(12)  .025(2)
  C1'  .0511(9)  .0440(12)  .0587(11)  -.0024(9)  .0307(8)  -.0001(9)
  C2'  .0577(11)  .0512(14)  .0719(13)  .0030(11)  .0317(10)  .0087(11)
  C3'  .0804(14)  .0448(13)  .083(2)  .0003(12)  .0436(12)  .0060(12)
  C4'  .0705(13)  .0556(15)  .0759(14)  -.0159(12)  .0391(11)  -.0043(12)
  C5'  .0549(13)  .067(2)  .091(2)  .0000(13)  .0275(13)  -.0008(15)
  C6'  .0575(12)  .0494(14)  .083(2)  .0025(11)  .0291(11)  .0003(12)
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 O1 . 1.431(2) YES
  S1 O2 . 1.437(2) YES
  S1 C1' . 1.775(2) YES
  S1 C1 . 1.779(3) YES
  Cl C4' . 1.734(3) YES
  C1 C6 . 1.406(3) ?
  C1 C2 . 1.411(4) ?
  C2 C3 . 1.389(5) ?
  C2 C8 . 1.505(4) ?
  C3 C4 . 1.364(5) ?
  C4 C5 . 1.363(5) ?
  C5 C6 . 1.410(5) ?
  C6 C7 . 1.500(4) ?
  C1' C6' . 1.378(3) ?
  C1' C2' . 1.382(3) ?
  C2' C3' . 1.376(4) ?
  C3' C4' . 1.371(4) ?
  C4' C5' . 1.379(4) ?
  C5' C6' . 1.372(4) ?