#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011205.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_2011205
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1044
_journal_page_last  1045
_publ_section_title
;
2-[(4-Hydroxyphenyl)iminomethyl]thiophene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Kazak, Canan'
  'Ayg\"un, Muhittin'
  'Turgut, G\"unseli'
  'Odaba\,so\^glu, Mustafa'
  '\"Ozbey, S\"uheyla'
  'B\"uy\"ukg\"ung\"or, Orhan'
_chemical_formula_sum  'C11 H9 N O S'
_chemical_formula_weight  203.25
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.4268(3)
_cell_length_b  14.3420(12)
_cell_length_c  10.7559(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.618(4)
_cell_angle_gamma  90.00
_cell_volume  991.35(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.362
_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
  S1  .16541(9)  .48263(5)  .18228(6)  .0720(3) Uani d . 1 . . S
  O1  .3861(2)  .83954(11)  .82412(12)  .0542(4) Uani d . 1 . . O
  N1  .2798(2)  .61136(11)  .40847(13)  .0448(4) Uani d . 1 . . N
  C7  .4266(3)  .56235(13)  .36208(17)  .0465(4) Uani d . 1 . . C
  C5  .5399(3)  .76283(14)  .64723(17)  .0465(4) Uani d . 1 . . C
  C1  .3207(3)  .66810(13)  .51437(15)  .0431(4) Uani d . 1 . . C
  C4  .3717(3)  .78340(13)  .72272(15)  .0440(4) Uani d . 1 . . C
  C2  .1526(3)  .68971(15)  .59036(17)  .0477(4) Uani d . 1 . . C
  C6  .5145(3)  .70600(14)  .54417(16)  .0456(4) Uani d . 1 . . C
  C3  .1774(3)  .74579(15)  .69330(17)  .0490(5) Uani d . 1 . . C
  C8  .4002(3)  .50377(13)  .25355(18)  .0484(4) Uani d . 1 . . C
  C9  .5551(4)  .45560(15)  .1954(2)  .0579(5) Uani d . 1 . . C
  C10  .4834(5)  .40239(16)  .0946(2)  .0689(6) Uani d . 1 . . C
  C11  .2779(5)  .41009(17)  .0769(2)  .0733(7) Uani d . 1 . . C
  H6  .635(3)  .6959(16)  .4941(19)  .055(6) Uiso d . 1 . . H
  H9  .688(4)  .455(2)  .224(3)  .081(8) Uiso d . 1 . . H
  H2  .018(4)  .6644(16)  .572(2)  .058(6) Uiso d . 1 . . H
  H5  .675(4)  .7878(17)  .667(2)  .061(6) Uiso d . 1 . . H
  H3  .065(4)  .7608(17)  .744(2)  .065(7) Uiso d . 1 . . H
  H11  .188(4)  .3812(19)  .014(3)  .082(8) Uiso d . 1 . . H
  H10  .569(5)  .362(2)  .038(3)  .098(10) Uiso d . 1 . . H
  H7  .569(3)  .5626(15)  .403(2)  .051(5) Uiso d . 1 . . H
  H1  .517(5)  .856(2)  .841(3)  .095(10) 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
  S1  .0591(4)  .0767(4)  .0800(5)  -.0045(3)  -.0087(3)  -.0239(3)
  O1  .0447(7)  .0722(9)  .0457(7)  -.0016(6)  .0013(5)  -.0132(6)
  N1  .0446(8)  .0490(8)  .0408(7)  -.0013(6)  -.0008(6)  .0004(6)
  C7  .0478(10)  .0465(9)  .0453(9)  -.0010(8)  -.0005(7)  .0035(7)
  C5  .0383(9)  .0565(10)  .0446(9)  -.0022(8)  .0014(7)  .0001(8)
  C1  .0432(9)  .0483(9)  .0379(8)  .0015(7)  -.0005(7)  .0028(7)
  C4  .0424(9)  .0515(10)  .0380(8)  .0010(7)  -.0005(7)  .0009(7)
  C2  .0377(9)  .0599(11)  .0454(9)  -.0016(8)  -.0003(7)  .0008(8)
  C6  .0399(9)  .0550(10)  .0420(9)  .0007(7)  .0032(7)  -.0005(8)
  C3  .0391(9)  .0644(12)  .0437(9)  .0017(8)  .0032(7)  -.0026(8)
  C8  .0546(11)  .0436(9)  .0470(10)  -.0008(8)  .0023(8)  .0020(7)
  C9  .0615(13)  .0539(11)  .0584(12)  .0077(9)  .0025(10)  -.0017(9)
  C10  .0922(18)  .0533(12)  .0614(13)  .0068(12)  .0079(12)  -.0096(10)
  C11  .0947(19)  .0595(13)  .0654(14)  -.0092(13)  -.0098(13)  -.0143(11)
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 C11 . 1.705(3) yes
  S1 C8 . 1.712(2) yes
  O1 C4 . 1.358(2) yes
  N1 C7 . 1.282(2) yes
  N1 C1 . 1.422(2) yes
  C7 C8 . 1.447(3) yes
  C5 C6 . 1.384(3) ?
  C5 C4 . 1.391(2) ?
  C1 C6 . 1.393(3) ?
  C1 C2 . 1.397(2) ?
  C4 C3 . 1.393(3) ?
  C2 C3 . 1.376(3) ?
  C8 C9 . 1.369(3) yes
  C9 C10 . 1.400(3) yes
  C10 C11 . 1.336(4) yes
  O1 H1 .  .89(3) ?
  C7 H7 . 1.01(2) ?
  C5 H5 .  .96(2) ?
  C2 H2 .  .95(2) ?
  C6 H6 .  .96(2) ?
  C3 H3 .  .93(2) ?
  C9 H9 .  .91(3) ?
  C10 H10 . 1.00(3) ?
  C11 H11 .  .98(3) ?
_cod_database_code 2011205