#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202152.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_2202152
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o579
_journal_page_last  o580
_publ_section_title
;
4'-Hydroxy-3'-methoxyacetophenone (acetovanillone)
;
_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
  'Guibin Ma'
  'Brian O. Patrick'
  'Thomas Q. Hu'
  'Brian R. James'
_chemical_formula_moiety  'C9 H10 O3'
_chemical_formula_sum  'C9 H10 O3'
_chemical_formula_iupac  'C9 H10 O3'
_chemical_formula_weight  166.18
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  8.5144(8)
_cell_length_b  8.7780(10)
_cell_length_c  10.7120(10)
_cell_angle_alpha  90
_cell_angle_beta  90.082(5)
_cell_angle_gamma  90
_cell_volume  800.70(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  173.2
_exptl_crystal_density_diffrn  1.378
_diffrn_ambient_temperature  173.2
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1 0.55480(10)
  0.75650(10)
  0.71500(10)
  0.0243(3) Uani d ? . 1.000
  O2 0.27910(10)
  0.70130(10)
  0.60240(10)
  0.0217(3) Uani d ? . 1.000
  O3 0.47650(10)
  0.04500(10)
  0.66500(10)
  0.0283(3) Uani d ? . 1.000
  C1 0.51210(10)
  0.61130(10)
  0.68940(10)
  0.0166(3) Uani d ? . 1.000
  C2 0.36890(10)
  0.57620(10)
  0.63090(10)
  0.0156(3) Uani d ? . 1.000
  C3 0.32940(10)
  0.42630(10)
  0.60760(10)
  0.0164(3) Uani d ? . 1.000
  C4 0.4315(2) 0.30840(10)
  0.64330(10)
  0.0167(3) Uani d ? . 1.000
  C5 0.5725(2) 0.3442(2) 0.70130(10)
  0.0190(3) Uani d ? . 1.000
  C6 0.6131(2) 0.4944(2) 0.72380(10)
  0.0191(3) Uani d ? . 1.000
  C7 0.1320(2) 0.6732(2) 0.54170(10)
  0.0244(4) Uani d ? . 1.000
  C8 0.3917(2) 0.1456(2) 0.62190(10)
  0.0194(3) Uani d ? . 1.000
  C9 0.2490(2) 0.1042(2) 0.54790(10)
  0.0259(4) Uani d ? . 1.000
  H1 0.491(3) 0.820(3) 0.691(2) 0.072(8) Uiso d ? . 1.000
  H3 0.2297 0.4021 0.5664 0.019 Uiso c ? . 1.000
  H5 0.6440 0.2623 0.7268 0.022 Uiso c ? . 1.000
  H6 0.7135 0.5183 0.7640 0.023 Uiso c ? . 1.000
  H7A 0.1505 0.6215 0.4621 0.029 Uiso c ? . 1.000
  HB 0.0784 0.7702 0.5266 0.029 Uiso c ? . 1.000
  H7C 0.0664 0.6087 0.5952 0.029 Uiso c ? . 1.000
  H9B 0.2518 0.1566 0.4671 0.031 Uiso c ? . 1.000
  H9C 0.1548 0.1352 0.5937 0.031 Uiso c ? . 1.000
  H9A 0.2468 -0.0062 0.5343 0.031 Uiso c ? . 1.000
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 0.0225(5) 0.0146(5) 0.0357(6) -0.0006(4) -0.0126(4) 0.0014(4)
  O2 0.0165(5) 0.0160(5) 0.0326(6) 0.0052(4) -0.0105(4) -0.0024(4)
  O3 0.0276(5) 0.0162(5) 0.0411(7) 0.0032(4) -0.0088(5) 0.0006(4)
  C1 0.0153(6) 0.0167(6) 0.0178(6) -0.0013(5) -0.0022(5) 0.0011(5)
  C2 0.0140(6) 0.0168(6) 0.0162(6) 0.0040(5) -0.0010(5) 0.0007(5)
  C3 0.0138(6) 0.0181(7) 0.0172(6) -0.0002(5) -0.0021(5) -0.0009(5)
  C4 0.0164(6) 0.0161(6) 0.0174(6) 0.0009(5) 0.0000(5) 0.0017(5)
  C5 0.0158(7) 0.0181(7) 0.0230(7) 0.0018(5) -0.0028(5) 0.0056(5)
  C6 0.0148(6) 0.0201(7) 0.0224(7) -0.0013(5) -0.0048(5) 0.0045(5)
  C7 0.0179(7) 0.0225(7) 0.0327(8) 0.0052(6) -0.0106(6) -0.0012(6)
  C8 0.0189(7) 0.0181(6) 0.0212(7) -0.0003(5) 0.0011(5) 0.0005(5)
  C9 0.0261(7) 0.0215(7) 0.0299(8) -0.0041(6) -0.0071(6) 0.0003(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.353(2) yes
  O1 H1 . . 0.82(3) no
  O2 C2 . . 1.372(2) yes
  O2 C7 . . 1.431(2) yes
  O3 C8 . . 1.230(2) yes
  C1 C2 . . 1.404(2) yes
  C1 C6 . . 1.388(2) yes
  C2 C3 . . 1.381(2) yes
  C3 C4 . . 1.404(2) yes
  C3 H3 . . 0.98 no
  C4 C5 . . 1.387(2) yes
  C4 C8 . . 1.486(2) yes
  C5 C6 . . 1.385(2) yes
  C5 H5 . . 0.98 no
  C6 H6 . . 0.98 no
  C7 H7A . . 0.98 no
  C7 HB . . 0.98 no
  C7 H7C . . 0.98 no
  C8 C9 . . 1.495(2) yes
  C9 H9B . . 0.98 no
  C9 H9C . . 0.98 no
  C9 H9A . . 0.98 no