#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011508.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_2011508
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1348
_journal_page_last  1350
_publ_section_title
;
  3-Hydroxybenzaldehyde
;
loop_
_publ_author_name
  'Paix\~ao, J. A.'
  'Matos Beja, A.'
  'Ramos Silva, M.'
  'Alte da Veiga, L.'
  'Serra, A.C.'
_chemical_formula_moiety  'C7 H6 O2'
_chemical_formula_sum  'C7 H6 O2'
_chemical_formula_weight  122.12
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
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'
_cell_length_a  18.858(7)
_cell_length_b  3.8640(10)
_cell_length_c  8.190(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  596.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.359
_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
  O1  .11479(11)  .0907(7)  -.0379(2)  .0663(6) Uani d . 1 . . O
  O2  .05694(10)  .2467(6)  .6671(2)  .0579(5) Uani d . 1 . . O
  H2  .082(2)  .174(9)  .753(6)  .087 Uiso d . 1 . . H
  C1  .11486(11)  .1137(6)  .2506(3)  .0361(5) Uani d . 1 . . C
  C2  .07385(13)  .2065(6)  .3839(3)  .0387(5) Uani d . 1 . . C
  H2A  .0295  .3066  .3684  .046 Uiso calc R 1 . . H
  C3  .09917(12)  .1496(6)  .5402(3)  .0389(5) Uani d . 1 . . C
  C4  .16498(12)  -.0014(6)  .5614(3)  .0429(5) Uani d . 1 . . C
  H4  .1820  -.0425  .6662  .051 Uiso calc R 1 . . H
  C5  .20532(12)  -.0911(6)  .4279(3)  .0466(6) Uani d . 1 . . C
  H5  .2498  -.1901  .4436  .056 Uiso calc R 1 . . H
  C6  .18096(11)  -.0367(6)  .2716(3)  .0420(5) Uani d . 1 . . C
  H6  .2083  -.0996  .1819  .050 Uiso calc R 1 . . H
  C7  .08598(13)  .1771(7)  .0875(3)  .0459(6) Uani d . 1 . . C
  H7  .0389(15)  .293(7)  .086(4)  .055 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
  O1  .0658(12)  .1042(18)  .0289(8)  .0082(11)  .0020(8)  -.0015(10)
  O2  .0553(10)  .0896(14)  .0287(8)  .0158(11)  .0032(8)  -.0002(9)
  C1  .0373(10)  .0432(10)  .0278(10)  -.0023(9)  -.0004(9)  .0014(10)
  C2  .0339(9)  .0496(12)  .0326(11)  .0034(10)  -.0024(9)  .0028(10)
  C3  .0402(11)  .0476(13)  .0291(10)  -.0013(10)  .0035(9)  -.0003(10)
  C4  .0427(10)  .0527(13)  .0334(12)  -.0011(11)  -.0071(9)  .0033(10)
  C5  .0354(10)  .0559(14)  .0486(14)  .0063(10)  -.0031(10)  .0048(12)
  C6  .0398(10)  .0493(13)  .0368(12)  .0029(9)  .0060(9)  .0004(10)
  C7  .0434(11)  .0618(16)  .0326(11)  .0000(11)  -.0028(10)  .0044(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
  O1 C7 . 1.209(3) yes
  O2 C3 . 1.362(3) yes
  O2 H2 .  .89(4) ?
  C1 C2 . 1.385(3) ?
  C1 C6 . 1.386(3) ?
  C1 C7 . 1.463(3) yes
  C2 C3 . 1.384(4) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.382(3) ?
  C4 C5 . 1.376(3) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.376(4) ?
  C5 H5 .  .9300 ?
  C6 H6 .  .9300 ?
  C7 H7 .  .99(3) ?