#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011547.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_2011547
loop_
_publ_author_name
'Ziemer, Burkhard'
'Surygina, Oxana'
_publ_section_title
;
2,4,6-Trimethylphenol
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e528
_journal_page_last               e528
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C9 H12 O'
_chemical_formula_weight         136.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.575(3)
_cell_length_b                   4.3655(6)
_cell_length_c                   15.647(4)
_cell_measurement_temperature    180(2)
_cell_volume                     783.1(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.155
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .83193(11) .0183(3) .27937(8) .0244(3) Uani d . 1 . . C
C2 .82592(12) .1022(3) .36469(8) .0266(4) Uani d . 1 . . C
C3 .91816(14) .2965(4) .41457(10) .0347(4) Uani d . 1 . . C
H3A .9287(16) .490(5) .3858(12) .060(6) Uiso d . 1 . . H
H3B .8970(16) .334(4) .4708(13) .055(5) Uiso d . 1 . . H
H3C .993(2) .195(5) .4194(13) .066(6) Uiso d . 1 . . H
C4 .73194(12) -.0049(4) .40219(8) .0294(4) Uani d . 1 . . C
H4 .7281(12) .051(4) .4627(10) .033(4) Uiso d . 1 . . H
C5 .64616(12) -.1896(4) .35892(9) .0302(4) Uani d . 1 . . C
C6 .54756(16) -.3111(5) .40250(12) .0429(5) Uani d . 1 . . C
H6A .518(3) -.158(8) .4397(19) .112(9) Uiso d . 1 . . H
H6B .569(2) -.474(7) .4371(18) .108(10) Uiso d . 1 . . H
H6C .482(2) -.349(6) .3619(17) .090(8) Uiso d . 1 . . H
C7 .65560(13) -.2666(4) .27391(9) .0313(4) Uani d . 1 . . C
H7 .5967(14) -.392(4) .2441(10) .033(4) Uiso d . 1 . . H
C8 .74717(12) -.1652(4) .23288(8) .0284(4) Uani d . 1 . . C
C9 .75525(16) -.2526(5) .14077(9) .0393(5) Uani d . 1 . . C
H9A .683(2) -.342(5) .1138(13) .070(6) Uiso d . 1 . . H
H9B .8180(19) -.393(5) .1361(12) .065(6) Uiso d . 1 . . H
H9C .7733(17) -.079(6) .1080(13) .069(6) Uiso d . 1 . . H
O1 .92452(8) .1055(3) .23730(6) .0301(3) Uani d . 1 . . O
H1Y .9620(17) .269(5) .2610(13) .057(6) 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
C1 .0240(7) .0241(9) .0259(7) .0040(6) .0066(5) .0039(6)
C2 .0300(7) .0246(9) .0248(7) .0048(6) .0029(5) .0027(5)
C3 .0393(10) .0376(11) .0273(8) -.0045(7) .0048(6) -.0035(7)
C4 .0349(8) .0324(10) .0220(7) .0053(6) .0079(6) .0026(6)
C5 .0288(8) .0332(10) .0300(7) .0040(6) .0086(6) .0045(6)
C6 .0358(10) .0555(13) .0404(9) -.0026(8) .0161(7) .0056(9)
C7 .0261(8) .0366(10) .0313(7) -.0025(7) .0040(6) -.0017(6)
C8 .0288(8) .0321(9) .0242(7) .0045(6) .0038(5) .0005(6)
C9 .0358(9) .0553(13) .0277(8) -.0060(8) .0079(6) -.0096(7)
O1 .0299(6) .0308(7) .0314(5) -.0027(5) .0113(4) -.0019(4)
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 O1 . 1.3863(16) ?
C1 C8 . 1.391(2) ?
C1 C2 . 1.3953(19) ?
C2 C4 . 1.387(2) ?
C2 C3 . 1.496(2) ?
C3 H3A . .97(2) ?
C3 H3B . .96(2) ?
C3 H3C . .97(2) ?
C4 C5 . 1.381(2) ?
C4 H4 . .984(16) ?
C5 C7 . 1.391(2) ?
C5 C6 . 1.505(2) ?
C6 H6A . .98(3) ?
C6 H6B . .91(3) ?
C6 H6C . .94(3) ?
C7 C8 . 1.385(2) ?
C7 H7 . .947(16) ?
C8 C9 . 1.5063(19) ?
C9 H9A . .97(2) ?
C9 H9B . .96(2) ?
C9 H9C . .95(2) ?
O1 H1Y . .89(2) ?