#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200680.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_2200680
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1073
_journal_page_last  o1074
_publ_section_title
;
2,4,6-Trimethoxybenzoic acid
;
_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
  'Jean-Claude, Wallet'
  'Elies, Molins'
  'Carlos, Miravitlles'
_chemical_formula_moiety  'C10 H12 O5'
_chemical_formula_sum  'C10 H12 O5'
_chemical_formula_iupac  'C10 H12 O5'
_chemical_formula_weight  212.20
_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  10.602(3)
_cell_length_b  7.2880(10)
_cell_length_c  13.224(8)
_cell_angle_alpha  90.00
_cell_angle_beta  93.80(2)
_cell_angle_gamma  90.00
_cell_volume  1019.6
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.382
_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
  C1  .73315(9)  .36377(13)  -.07968(7)  .0266(2) Uani d . 1 . . C
  C2  .82274(10)  .36144(14)  .00349(8)  .0303(2) Uani d . 1 . . C
  C3  .82491(11)  .49953(16)  .07552(9)  .0354(3) Uani d . 1 . . C
  H3  .8848  .4983  .1302  .042 Uiso calc R 1 . . H
  C4  .73623(11)  .64025(15)  .06498(9)  .0341(2) Uani d . 1 . . C
  C5  .64563(10)  .64555(14)  -.01513(8)  .0316(2) Uani d . 1 . . C
  H5  .5862  .7395  -.0204  .038 Uiso calc R 1 . . H
  C6  .64542(10)  .50757(14)  -.08744(8)  .0271(2) Uani d . 1 . . C
  C11  .73508(10)  .22603(13)  -.16205(8)  .0276(2) Uani d . 1 . . C
  C21  .99718(14)  .2084(2)  .08982(12)  .0533(4) Uani d . 1 . . C
  H21A 1.0487  .3169  .0931  .080 Uiso calc R 1 . . H
  H21B 1.0497  .1027  .0821  .080 Uiso calc R 1 . . H
  H21C  .9541  .1971  .1511  .080 Uiso calc R 1 . . H
  C41  .66646(18)  .9259(2)  .13002(12)  .0566(4) Uani d . 1 . . C
  H41A  .6771  .9832  .0658  .085 Uiso calc R 1 . . H
  H41B  .6892 1.0110  .1836  .085 Uiso calc R 1 . . H
  H41C  .5798  .8898  .1338  .085 Uiso calc R 1 . . H
  C61  .47554(12)  .64856(19)  -.18568(11)  .0441(3) Uani d . 1 . . C
  H61A  .4195  .6560  -.1317  .066 Uiso calc R 1 . . H
  H61B  .4271  .6309  -.2489  .066 Uiso calc R 1 . . H
  H61C  .5232  .7602  -.1884  .066 Uiso calc R 1 . . H
  O11  .72402(11)  .05480(11)  -.13116(6)  .0433(2) Uani d . 1 . . O
  H11  .7368  -.0153  -.1779  .065 Uiso calc R 1 . . H
  O12  .74446(9)  .26453(11)  -.25016(6)  .0407(2) Uani d . 1 . . O
  O21  .90670(9)  .22110(13)  .00537(7)  .0452(3) Uani d . 1 . . O
  O41  .74551(10)  .76822(13)  .14033(7)  .0506(3) Uani d . 1 . . O
  O61  .55990(8)  .49783(12)  -.16796(6)  .0368(2) Uani d . 1 . . O
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
  C1  .0304(5)  .0209(4)  .0279(4)  .0036(3)  -.0018(4)  -.0007(3)
  C2  .0318(5)  .0262(5)  .0322(5)  .0069(4)  -.0034(4)  -.0003(4)
  C3  .0369(6)  .0345(5)  .0333(5)  .0053(4)  -.0085(4)  -.0054(4)
  C4  .0391(6)  .0295(5)  .0331(5)  .0021(4)  -.0012(4)  -.0076(4)
  C5  .0330(5)  .0254(5)  .0358(5)  .0079(4)  -.0010(4)  -.0039(4)
  C6  .0270(4)  .0244(4)  .0294(4)  .0026(4)  -.0023(3)  -.0001(4)
  C11  .0311(5)  .0203(4)  .0311(5)  .0035(3)  -.0010(4)  -.0003(3)
  C21  .0524(8)  .0506(8)  .0540(8)  .0206(7)  -.0194(6)  .0012(6)
  C41  .0777(10)  .0409(7)  .0503(8)  .0190(7)  -.0020(7)  -.0183(6)
  C61  .0372(6)  .0395(6)  .0538(7)  .0137(5)  -.0109(5)  .0025(5)
  O11  .0761(6)  .0195(4)  .0344(4)  -.0005(4)  .0053(4)  -.0002(3)
  O12  .0667(6)  .0261(4)  .0298(4)  .0062(4)  .0063(4)  .0009(3)
  O21  .0450(5)  .0399(5)  .0482(5)  .0212(4)  -.0162(4)  -.0086(4)
  O41  .0632(6)  .0424(5)  .0440(5)  .0143(5)  -.0134(4)  -.0212(4)
  O61  .0360(4)  .0328(4)  .0396(4)  .0101(3)  -.0131(3)  -.0057(3)
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
  C1 C6 . 1.4005(13) YES
  C1 C2 . 1.4050(13) YES
  C1 C11 . 1.4824(14) YES
  C2 O21 . 1.3551(13) YES
  C2 C3 . 1.3848(15) YES
  C3 C4 . 1.3921(16) YES
  C4 O41 . 1.3636(13) YES
  C4 C5 . 1.3826(15) YES
  C5 C6 . 1.3876(14) YES
  C6 O61 . 1.3538(12) YES
  C11 O12 . 1.2089(13) YES
  C11 O11 . 1.3207(12) YES
  C21 O21 . 1.4262(15) YES
  C41 O41 . 1.4234(16) YES
  C61 O61 . 1.4261(14) YES