#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011604.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_2011604
loop_
_publ_author_name
'Robinson, Paul D.'
'Hua, Duy H.'
'Fan, Jingmei'
'Liu, Lanzhu'
'McGill, James W.'
'Arshid, Mohammed'
'Meyers, Cal Y.'
_publ_section_title
;
Cis,cis,cis-Tetramethyl 1,2,4,5-cyclohexanetetracarboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1471
_journal_page_last               1472
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H20 O8'
_chemical_formula_sum            'C14 H20 O8'
_chemical_formula_weight         316.3
_chemical_melting_point          389.5(15)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.910(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6901(19)
_cell_length_b                   10.031(2)
_cell_length_c                   17.781(2)
_cell_measurement_temperature    296
_cell_volume                     3134.3(9)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.341
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '388-391' was changed to '389.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011604
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O8 .11054(16) .1136(4) .56690(15) .0879(10) Uani d . 1 . . O
O9 .02716(15) .2089(3) .61506(14) .0625(8) Uani d . 1 . . O
O12 .09483(14) -.0362(2) .72745(14) .0563(7) Uani d . 1 . . O
O13 .11135(14) .0156(2) .85442(13) .0535(7) Uani d . 1 . . O
O16 .27583(15) -.0498(3) .86392(14) .0602(7) Uani d . 1 . . O
O17 .29319(15) .0627(3) .97697(13) .0624(7) Uani d . 1 . . O
O20 .38150(15) .0664(3) .73795(16) .0756(9) Uani d . 1 . . O
O21 .41924(14) .1285(3) .86585(15) .0627(7) Uani d . 1 . . O
C1 .15544(19) .2073(4) .69913(18) .0455(9) Uani d . 1 . . C
C2 .1321(2) .1879(3) .77329(19) .0435(9) Uani d . 1 . . C
C3 .19406(19) .2468(3) .84617(19) .0471(9) Uani d . 1 . . C
C4 .2747(2) .1898(3) .86159(19) .0453(9) Uani d . 1 . . C
C5 .29473(19) .1919(3) .78425(18) .0442(9) Uani d . 1 . . C
C6 .23125(19) .1406(3) .71033(19) .0475(9) Uani d . 1 . . C
C7 .0969(2) .1686(4) .6203(2) .0550(10) Uani d . 1 . . C
C10 -.0329(2) .1848(5) .5395(2) .0818(14) Uani d . 1 . . C
C11 .11153(19) .0423(4) .7808(2) .0422(9) Uani d . 1 . . C
C14 .0907(2) -.1193(4) .8671(2) .0645(11) Uani d . 1 . . C
C15 .28147(19) .0543(4) .8989(2) .0429(9) Uani d . 1 . . C
C18 .2939(3) -.0608(4) 1.0189(2) .0824(14) Uani d . 1 . . C
C19 .3681(2) .1210(4) .7916(2) .0515(10) Uani d . 1 . . C
C22 .4913(2) .0636(4) .8779(3) .0790(13) Uani d . 1 . . C
H1 .1639 .3032 .6957 .055 Uiso calc R 1 . . H
H2 .0859 .2406 .7649 .052 Uiso calc R 1 . . H
H3a .1801 .2312 .8932 .056 Uiso calc R 1 . . H
H3b .1956 .3425 .8390 .056 Uiso calc R 1 . . H
H4 .3109 .2484 .9003 .054 Uiso calc R 1 . . H
H5 .3024 .2857 .7737 .053 Uiso calc R 1 . . H
H6a .2452 .1566 .6633 .057 Uiso calc R 1 . . H
H6b .2260 .0452 .7153 .057 Uiso calc R 1 . . H
H10a -.0193 .2239 .4970 .123 Uiso calc R 1 . . H
H10b -.0793 .2241 .5407 .123 Uiso calc R 1 . . H
H10c -.0398 .0905 .5309 .123 Uiso calc R 1 . . H
H14a .0392 -.1364 .8333 .097 Uiso calc R 1 . . H
H14b .0948 -.1304 .9221 .097 Uiso calc R 1 . . H
H14c .1242 -.1808 .8543 .097 Uiso calc R 1 . . H
H18a .2425 -.0895 1.0093 .124 Uiso calc R 1 . . H
H18b .3191 -.0475 1.0752 .124 Uiso calc R 1 . . H
H18c .3204 -.1276 1.0000 .124 Uiso calc R 1 . . H
H22a .4832 -.0302 .8677 .118 Uiso calc R 1 . . H
H22b .5243 .0770 .9321 .118 Uiso calc R 1 . . H
H22c .5144 .1008 .8420 .118 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
O8 .0680(19) .151(3) .0475(16) -.006(2) .0231(15) -.0246(19)
O9 .0573(18) .075(2) .0506(16) .0103(15) .0120(15) .0113(14)
O12 .0705(18) .0548(17) .0447(15) -.0137(15) .0211(14) -.0047(14)
O13 .0712(19) .0508(17) .0473(15) -.0021(14) .0318(14) .0031(12)
O16 .090(2) .0388(15) .0590(16) .0053(15) .0349(15) -.0023(14)
O17 .089(2) .0609(18) .0378(14) -.0041(16) .0215(13) .0001(13)
O20 .064(2) .101(2) .0680(19) .0008(17) .0304(16) -.0218(17)
O21 .0474(16) .0756(19) .0604(17) -.0016(15) .0122(14) -.0064(15)
C1 .054(3) .043(2) .040(2) -.0008(19) .0166(18) .0047(18)
C2 .052(2) .035(2) .047(2) .0084(19) .0219(19) .0031(18)
C3 .063(3) .038(2) .045(2) .000(2) .0245(19) -.0044(18)
C4 .055(2) .042(2) .040(2) -.004(2) .0176(18) -.0067(17)
C5 .054(2) .035(2) .044(2) -.0024(19) .0168(19) .0002(17)
C6 .057(2) .052(2) .0396(19) -.001(2) .0231(18) .0015(18)
C7 .059(3) .065(3) .044(2) .000(2) .021(2) .010(2)
C10 .066(3) .121(4) .050(2) -.001(3) .009(2) .022(3)
C11 .041(2) .049(3) .040(2) .0053(19) .0196(18) .004(2)
C14 .077(3) .057(3) .063(2) -.006(2) .028(2) .016(2)
C15 .043(2) .045(2) .042(2) .0002(19) .0175(17) -.0028(19)
C18 .106(4) .082(3) .056(3) -.001(3) .024(3) .030(2)
C19 .055(3) .046(2) .058(3) -.013(2) .026(2) -.004(2)
C22 .052(3) .086(3) .091(3) .001(3) .014(2) -.001(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 C2 . 1.536(4) yes
C2 C3 . 1.532(4) yes
C3 C4 . 1.547(4) yes
C4 C5 . 1.543(4) yes
C5 C6 . 1.529(4) yes
C1 C6 . 1.517(5) yes
O8 C7 . 1.197(4) no
O9 C7 . 1.338(4) no
O9 C10 . 1.447(4) no
O12 C11 . 1.191(4) no
O13 C11 . 1.337(4) no
O13 C14 . 1.446(4) no
O16 C15 . 1.201(4) no
O17 C15 . 1.332(4) no
O17 C18 . 1.444(4) no
O20 C19 . 1.197(4) no
O21 C19 . 1.343(4) no
O21 C22 . 1.445(4) no
C1 C7 . 1.506(5) no
C2 C11 . 1.527(5) no
C4 C15 . 1.499(5) no
C5 C19 . 1.511(5) no
C1 H1 . .9800 no
C2 H2 . .9800 no
C3 H3a . .9700 no
C3 H3b . .9700 no
C4 H4 . .9800 no
C5 H5 . .9800 no
C6 H6a . .9700 no
C6 H6b . .9700 no
C10 H10a . .9600 no
C10 H10b . .9600 no
C10 H10c . .9600 no
C14 H14a . .9600 no
C14 H14b . .9600 no
C14 H14c . .9600 no
C18 H18a . .9600 no
C18 H18b . .9600 no
C18 H18c . .9600 no
C22 H22a . .9600 no
C22 H22b . .9600 no
C22 H22c . .9600 no