#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011630.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_2011630
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e570
_journal_page_last  e571
_publ_section_title
;
Terrein
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Harper, James K.'
  'Arif, Atta M.'
  'Li, J. Y.'
  'Strobel, Gary'
  'Grant, David M.'
_chemical_formula_moiety  'C8 H10 O3'
_chemical_formula_sum  'C8 H10 O3'
_chemical_formula_weight  154.16
_chemical_melting_point  '392-395'
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  4.5377(2)
_cell_length_b  6.9065(2)
_cell_length_c  12.3009(5)
_cell_angle_alpha  90
_cell_angle_beta  90.372(2)
_cell_angle_gamma  90
_cell_volume  385.50(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  200.00(10)
_exptl_crystal_density_diffrn  1.328
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
  O1  .4299(2)  .46199(19)  .50948(9)  .0391(3) Uani d . 1 . . O
  O2  .5205(2)  .21511(18)  .32289(9)  .0327(2) Uani d . 1 . . O
  H2  .566(5)  .143(5)  .382(2)  .064(7) Uiso d . 1 . . H
  O3  -.0447(2)  .31692(18)  .17100(8)  .0321(2) Uani d . 1 . . O
  H3  -.184(4)  .290(4)  .2068(17)  .040(5) Uiso d . 1 . . H
  C1  .2852(3)  .4793(2)  .42493(11)  .0284(3) Uani d . 1 . . C
  C2  .2578(3)  .3202(2)  .33958(9)  .0253(2) Uani d . 1 . . C
  H2A  .1014  .2276  .3633  .03 Uiso calc R 1 . . H
  C3  .1469(3)  .4268(2)  .23769(10)  .0259(3) Uani d . 1 . . C
  H3A  .3226  .4627  .1933  .031 Uiso calc R 1 . . H
  C4  .0184(3)  .6132(2)  .28472(11)  .0280(3) Uani d . 1 . . C
  C5  .1109(3)  .6412(2)  .38841(12)  .0328(3) Uani d . 1 . . C
  H5  .067  .7521  .431  .039 Uiso calc R 1 . . H
  C6  -.1680(3)  .7484(2)  .22604(12)  .0320(3) Uani d . 1 . . C
  H6  -.2538  .8506  .2668  .038 Uiso calc R 1 . . H
  C7  -.2295(3)  .7422(2)  .12017(12)  .0331(3) Uani d . 1 . . C
  H7  -.1527  .6379  .0787  .04 Uiso calc R 1 . . H
  C8  -.4136(4)  .8910(3)  .06311(14)  .0418(4) Uani d . 1 . . C
  H8A  -.5711  .8266  .0219  .063 Uiso calc R 1 . . H
  H8B  -.2898  .9654  .0132  .063 Uiso calc R 1 . . H
  H8C  -.5004  .9785  .1168  .063 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
  O1  .0506(7)  .0366(6)  .0299(5)  -.0021(6)  -.0110(5)  -.0011(4)
  O2  .0316(5)  .0342(5)  .0324(5)  .0081(4)  .0024(4)  .0034(4)
  O3  .0357(5)  .0322(6)  .0282(5)  -.0042(5)  -.0048(4)  -.0036(4)
  C1  .0297(6)  .0292(6)  .0262(6)  -.0026(5)  .0007(4)  -.0016(5)
  C2  .0259(5)  .0262(6)  .0239(5)  -.0006(5)  .0004(4)  .0004(5)
  C3  .0265(5)  .0272(6)  .0241(5)  -.0014(5)  -.0010(4)  -.0002(5)
  C4  .0287(6)  .0256(6)  .0295(6)  -.0005(5)  -.0002(5)  .0005(5)
  C5  .0382(7)  .0299(7)  .0304(7)  .0031(6)  -.0001(5)  -.0055(5)
  C6  .0359(7)  .0265(7)  .0338(7)  .0037(6)  -.0005(5)  -.0007(5)
  C7  .0347(7)  .0298(7)  .0347(7)  .0001(6)  -.0015(5)  .0024(6)
  C8  .0483(9)  .0375(9)  .0394(8)  .0024(7)  -.0101(7)  .0075(6)
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
  O1 C1 . 1.2320(17) ?
  O2 C2 . 1.4117(16) ?
  O2 H2 .  .90(3) ?
  O3 C3 . 1.4127(16) ?
  O3 H3 .  .80(2) ?
  C1 C5 . 1.440(2) ?
  C1 C2 . 1.5243(19) ?
  C2 C3 . 1.5358(18) ?
  C2 H2A . 1.00 ?
  C3 C4 . 1.528(2) ?
  C3 H3A . 1.00 ?
  C4 C5 . 1.3541(19) ?
  C4 C6 . 1.4494(19) ?
  C5 H5 .  .95 ?
  C6 C7 . 1.331(2) ?
  C6 H6 .  .95 ?
  C7 C8 . 1.496(2) ?
  C7 H7 .  .95 ?
  C8 H8A .  .98 ?
  C8 H8B .  .98 ?
  C8 H8C .  .98 ?