#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202218.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_2202218
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o836
_journal_page_last  o837
_publ_section_title
;
Triethyl benzene-1,3,5-tricarboxylate
;
loop_
_publ_author_name
  'Dale, Sophie H.'
  'Elsegood, Mark R. J.'
_chemical_name_common  'Trimesic acid triethyl ester'
_chemical_formula_moiety  'C15 H18 O6'
_chemical_formula_sum  'C15 H18 O6'
_chemical_formula_iupac  'C15 H18 O6'
_chemical_formula_weight  294.29
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 65'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x-y, x, z+5/6'
  '-y, x-y, z+2/3'
  '-x, -y, z+1/2'
  '-x+y, -x, z+1/3'
  'y, -x+y, z+1/6'
_cell_length_a  11.3438(17)
_cell_length_b  11.3438(17)
_cell_length_c  19.665(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2191.5(6)
_cell_formula_units_Z  6
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.338
_diffrn_ambient_temperature  150(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 0.2827(2) 0.2794(2) 0.48183(14) 0.0221(5) Uani d . 1 . . C
  C2 0.2420(2) 0.3761(2) 0.48402(14) 0.0241(5) Uani d . 1 . . C
  H2 0.3084 0.4702 0.4838 0.029 Uiso calc R 1 . . H
  C3 0.1043(2) 0.3362(2) 0.48652(14) 0.0222(5) Uani d . 1 . . C
  C4 0.0069(2) 0.1977(2) 0.48731(13) 0.0236(5) Uani d . 1 . . C
  H4 -0.0871 0.1698 0.4900 0.028 Uiso calc R 1 . . H
  C5 0.0476(2) 0.1008(2) 0.48414(13) 0.0222(5) Uani d . 1 . . C
  C6 0.1853(2) 0.1410(2) 0.48142(13) 0.0239(5) Uani d . 1 . . C
  H6 0.2130 0.0746 0.4793 0.029 Uiso calc R 1 . . H
  C7 0.4319(2) 0.3279(2) 0.48111(14) 0.0253(5) Uani d . 1 . . C
  O1 0.51962(17) 0.44676(17) 0.47984(12) 0.0362(5) Uani d . 1 . . O
  O2 0.45666(15) 0.22437(16) 0.48303(10) 0.0280(4) Uani d . 1 . . O
  C8 0.5996(2) 0.2602(2) 0.48419(18) 0.0319(5) Uani d . 1 . . C
  H8A 0.6479 0.3232 0.5223 0.048 Uiso calc R 1 . . H
  H8B 0.6450 0.3051 0.4411 0.048 Uiso calc R 1 . . H
  C9 0.6014(3) 0.1297(3) 0.49311(17) 0.0348(6) Uani d . 1 . . C
  H9A 0.5595 0.0883 0.5368 0.052 Uiso calc R 1 . . H
  H9B 0.6956 0.1487 0.4923 0.052 Uiso calc R 1 . . H
  H9C 0.5502 0.0671 0.4561 0.052 Uiso calc R 1 . . H
  C10 0.0542(2) 0.4355(2) 0.48695(14) 0.0263(5) Uani d . 1 . . C
  O3 -0.06424(18) 0.40346(18) 0.49229(12) 0.0392(5) Uani d . 1 . . O
  O4 0.15618(15) 0.56416(16) 0.48140(10) 0.0275(4) Uani d . 1 . . O
  C11 0.1159(3) 0.6686(2) 0.47950(17) 0.0338(6) Uani d . 1 . . C
  H11A 0.0780 0.6740 0.5240 0.051 Uiso calc R 1 . . H
  H11B 0.0459 0.6465 0.4441 0.051 Uiso calc R 1 . . H
  C12 0.2416(3) 0.8010(3) 0.4636(2) 0.0467(9) Uani d . 1 . . C
  H12A 0.3106 0.8208 0.4986 0.070 Uiso calc R 1 . . H
  H12B 0.2194 0.8741 0.4626 0.070 Uiso calc R 1 . . H
  H12C 0.2771 0.7948 0.4191 0.070 Uiso calc R 1 . . H
  C13 -0.0534(2) -0.0480(2) 0.48425(14) 0.0236(5) Uani d . 1 . . C
  O5 -0.02254(18) -0.13599(16) 0.48252(13) 0.0358(4) Uani d . 1 . . O
  O6 -0.18161(16) -0.07265(15) 0.48634(11) 0.0277(4) Uani d . 1 . . O
  C14 -0.2880(2) -0.2150(2) 0.48817(18) 0.0322(6) Uani d . 1 . . C
  H14A -0.2700 -0.2632 0.5251 0.048 Uiso calc R 1 . . H
  H14B -0.2912 -0.2598 0.4445 0.048 Uiso calc R 1 . . H
  C15 -0.4198(3) -0.2188(3) 0.5004(2) 0.0501(10) Uani d . 1 . . C
  H15A -0.4181 -0.1808 0.5454 0.075 Uiso calc R 1 . . H
  H15B -0.4947 -0.3132 0.4984 0.075 Uiso calc R 1 . . H
  H15C -0.4331 -0.1649 0.4655 0.075 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
  C1 0.0211(11) 0.0208(10) 0.0249(11) 0.0108(9) 0.0004(10) 0.0003(10)
  C2 0.0225(11) 0.0169(10) 0.0297(12) 0.0074(9) -0.0026(11) -0.0021(11)
  C3 0.0227(11) 0.0198(11) 0.0244(12) 0.0109(9) -0.0006(11) -0.0016(10)
  C4 0.0202(11) 0.0224(11) 0.0278(12) 0.0105(10) 0.0001(10) -0.0001(11)
  C5 0.0212(11) 0.0185(11) 0.0240(12) 0.0078(9) 0.0007(10) 0.0003(10)
  C6 0.0253(11) 0.0217(11) 0.0260(12) 0.0127(9) -0.0001(11) -0.0013(11)
  C7 0.0218(11) 0.0242(11) 0.0309(13) 0.0123(10) -0.0006(11) -0.0002(11)
  O1 0.0216(9) 0.0211(8) 0.0626(13) 0.0081(7) -0.0001(10) 0.0012(9)
  O2 0.0190(8) 0.0256(9) 0.0405(10) 0.0120(7) 0.0003(8) -0.0010(9)
  C8 0.0185(11) 0.0302(12) 0.0484(15) 0.0132(10) -0.0017(12) -0.0028(13)
  C9 0.0250(13) 0.0342(14) 0.0501(16) 0.0185(11) -0.0002(12) 0.0013(13)
  C10 0.0246(12) 0.0217(11) 0.0335(13) 0.0122(10) -0.0017(11) -0.0017(12)
  O3 0.0235(9) 0.0281(10) 0.0680(14) 0.0145(8) 0.0007(10) -0.0027(10)
  O4 0.0240(8) 0.0200(8) 0.0409(10) 0.0128(7) -0.0002(8) 0.0012(8)
  C11 0.0346(14) 0.0253(12) 0.0488(17) 0.0206(11) 0.0010(13) 0.0031(13)
  C12 0.0457(18) 0.0249(14) 0.074(3) 0.0211(13) 0.0140(15) 0.0044(14)
  C13 0.0212(11) 0.0229(12) 0.0243(11) 0.0092(9) 0.0011(11) -0.0001(10)
  O5 0.0289(9) 0.0226(9) 0.0559(12) 0.0127(8) 0.0022(10) -0.0006(10)
  O6 0.0201(8) 0.0192(8) 0.0403(9) 0.0072(6) -0.0011(8) -0.0007(8)
  C14 0.0236(12) 0.0173(12) 0.0488(15) 0.0050(10) -0.0004(13) 0.0017(12)
  C15 0.0225(14) 0.0281(14) 0.087(3) 0.0029(11) 0.0055(14) -0.0146(15)
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 C2 . 1.387(3) ?
  C1 C6 . 1.397(3) ?
  C1 C7 . 1.495(3) ?
  C2 C3 . 1.392(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.397(3) ?
  C3 C10 . 1.494(3) ?
  C4 C5 . 1.391(3) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.393(3) ?
  C5 C13 . 1.493(3) ?
  C6 H6 . 0.9500 ?
  C7 O1 . 1.211(3) Y
  O2 C8 . 1.462(3) ?
  C8 C9 . 1.500(3) ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C9 H9C . 0.9800 ?
  C10 O3 . 1.208(3) Y
  C13 O5 . 1.212(3) Y
  C7 O2 . 1.338(3) Y
  C10 O4 . 1.339(3) Y
  O4 C11 . 1.468(3) ?
  C11 C12 . 1.499(4) ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  C13 O6 . 1.337(3) Y
  O6 C14 . 1.455(3) ?
  C14 C15 . 1.494(4) ?
  C14 H14A . 0.9900 ?
  C14 H14B . 0.9900 ?
  C15 H15A . 0.9800 ?
  C15 H15B . 0.9800 ?
  C15 H15C . 0.9800 ?