#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006950.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_2006950
loop_
_publ_author_name
'Thalladi, Venkat R.'
'Katz, Amy K.'
'Carrell, H. L.'
'Nangia, Ashwini'
'Desiraju, Gautam R.'
_publ_section_title
;
Trimethyl Isocyanurate and Triethyl Isocyanurate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              86
_journal_page_last               89
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H9 N3 O3'
_chemical_formula_sum            'C6 H9 N3 O3'
_chemical_formula_weight         171.155
_chemical_melting_point          449
_chemical_name_common            'Trimethyl isocyanurate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.88(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1420(10)
_cell_length_b                   13.3930(10)
_cell_length_c                   14.8220(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1587.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.433
_refine_ls_R_factor_obs          .053
_refine_ls_wR_factor_obs         .152
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '449 K' was changed to '449' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
C11 .0495(15) .059(2) .0434(13) .0102(13) .0117(12) .0108(11)
C12 .055(2) .0411(14) .0487(14) -.0025(11) -.0004(12) .0045(11)
C13 .0448(14) .0486(14) .0485(14) -.0045(12) .0103(11) -.0005(11)
C14 .096(2) .043(2) .074(2) .0014(15) .007(2) -.0086(14)
C15 .063(2) .109(3) .104(3) -.026(2) .026(2) .020(2)
C16 .072(2) .069(2) .096(2) .018(2) .028(2) -.013(2)
N11 .0510(12) .0420(11) .0454(11) .0005(9) .0057(9) -.0022(9)
N12 .0455(11) .0542(13) .0515(12) -.0063(10) .0096(10) .0110(10)
N13 .0452(11) .0456(12) .0534(12) .0053(9) .0104(10) -.0023(9)
O11 .085(2) .087(2) .085(2) .0271(12) .0449(13) .0069(12)
O12 .092(2) .0487(12) .0881(15) -.0149(11) .0057(12) -.0074(11)
O13 .0691(13) .079(2) .103(2) -.0232(11) .0380(13) -.0087(12)
C21 .051(2) .052(2) .068(2) .0009(13) .0046(14) .0113(13)
C22 .077(2) .053(2) .054(2) .0008(14) .0198(15) -.0004(13)
C23 .054(2) .059(2) .048(2) .0011(13) .0098(13) .0026(12)
C24 .085(2) .123(3) .077(2) .025(2) .042(2) .015(2)
C25 .127(3) .095(3) .052(2) .005(2) -.014(2) .018(2)
C26 .058(2) .132(3) .087(2) .026(2) .018(2) .002(2)
N21 .0524(12) .0660(14) .0523(13) .0052(11) .0160(10) .0092(11)
N22 .0698(15) .0581(14) .0458(12) -.0030(12) .0006(11) .0054(10)
N23 .0513(13) .070(2) .0501(12) .0071(11) .0125(10) .0042(11)
O21 .0588(13) .096(2) .108(2) .0132(12) .0044(12) .0261(14)
O22 .119(2) .101(2) .0638(14) .0155(15) .0429(14) -.0040(12)
O23 .0775(15) .117(2) .0455(11) .0137(13) .0024(10) .0096(12)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C11 .2058(3) .9458(2) .0761(2) .0504(7) Uani d . 1 . C
C12 .1263(3) 1.0959(2) .1485(2) .0497(6) Uani d . 1 . C
C13 -.0500(3) .9489(2) .1376(2) .0471(6) Uani d . 1 . C
C14 .0353(4) .7962(2) .0687(2) .0724(9) Uani d . 1 . C
H141 -.0695(4) .7745(2) .0826(2) .109 Uiso calc R 1 . H
H142 .1245(4) .7579(2) .1039(2) .109 Uiso calc R 1 . H
H143 .0343(4) .7868(2) .0044(2) .109 Uiso calc R 1 . H
C15 .3891(4) 1.0903(3) .0914(3) .0907(12) Uani d . 1 . C
H151 .4500(4) 1.0450(3) .0598(3) .136 Uiso calc R 1 . H
H152 .4555(4) 1.1067(3) .1501(3) .136 Uiso calc R 1 . H
H153 .3642(4) 1.1501(3) .0557(3) .136 Uiso calc R 1 . H
C16 -.1365(4) 1.1013(2) .2046(2) .0775(9) Uani d . 1 . C
H161 -.2295(4) 1.0587(2) .2087(2) .116 Uiso calc R 1 . H
H162 -.1755(4) 1.1593(2) .1688(2) .116 Uiso calc R 1 . H
H163 -.0831(4) 1.1216(2) .2652(2) .116 Uiso calc R 1 . H
N11 .0604(3) .90258(14) .09186(13) .0466(5) Uani d . 1 . N
N12 .2322(2) 1.0430(2) .10445(14) .0504(6) Uani d . 1 . N
N13 -.0160(2) 1.04696(15) .16055(14) .0479(5) Uani d . 1 . N
O11 .3032(3) .9010(2) .0384(2) .0820(7) Uani d . 1 . O
O12 .1548(3) 1.18093(14) .1748(2) .0777(7) Uani d . 1 . O
O13 -.1714(3) .9062(2) .1550(2) .0806(7) Uani d . 1 . O
C21 .5950(3) .8468(2) .4674(2) .0580(7) Uani d . 1 . C
C22 .3399(4) .8932(2) .5208(2) .0600(7) Uani d . 1 . C
C23 .3468(3) .8935(2) .3577(2) .0532(7) Uani d . 1 . C
C24 .6057(5) .8549(3) .3038(2) .0917(12) Uani d . 1 . C
H241 .7185(5) .8350(3) .3284(2) .137 Uiso calc R 1 . H
H242 .6065(5) .9177(3) .2727(2) .137 Uiso calc R 1 . H
H243 .5531(5) .8053(3) .2612(2) .137 Uiso calc R 1 . H
C25 .5839(5) .8374(3) .6309(2) .0956(12) Uani d . 1 . C
H251 .5070(5) .8513(3) .6711(2) .143 Uiso calc R 1 . H
H252 .6827(5) .8773(3) .6487(2) .143 Uiso calc R 1 . H
H253 .6136(5) .7680(3) .6351(2) .143 Uiso calc R 1 . H
C26 .0891(4) .9351(3) .4102(3) .0919(12) Uani d . 1 . C
H261 .0493(4) .9426(3) .4668(3) .138 Uiso calc R 1 . H
H262 .0263(4) .8837(3) .3739(3) .138 Uiso calc R 1 . H
H263 .0754(4) .9970(3) .3770(3) .138 Uiso calc R 1 . H
N21 .5115(3) .8653(2) .37963(15) .0561(6) Uani d . 1 . N
N22 .5049(3) .8616(2) .53563(15) .0592(6) Uani d . 1 . N
N23 .2673(3) .9076(2) .43016(15) .0569(6) Uani d . 1 . N
O21 .7396(3) .8198(2) .4835(2) .0889(8) Uani d . 1 . O
O22 .2655(3) .9076(2) .58233(15) .0912(8) Uani d . 1 . O
O23 .2770(3) .9076(2) .27945(14) .0813(7) Uani d . 1 . O
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
C11 O11 . 1.212(3) ?
C11 N11 . 1.376(3) ?
C11 N12 . 1.373(3) ?
C12 O12 . 1.212(3) ?
C12 N13 . 1.372(3) ?
C12 N12 . 1.372(3) ?
C13 O13 . 1.211(3) ?
C13 N13 . 1.372(3) ?
C13 N11 . 1.372(3) ?
C14 N11 . 1.470(3) ?
C14 H141 . .96 ?
C14 H142 . .96 ?
C14 H143 . .96 ?
C15 N12 . 1.471(3) ?
C15 H151 . .96 ?
C15 H152 . .96 ?
C15 H153 . .96 ?
C16 N13 . 1.470(3) ?
C16 H161 . .96 ?
C16 H162 . .96 ?
C16 H163 . .96 ?
C21 O21 . 1.211(3) ?
C21 N22 . 1.371(4) ?
C21 N21 . 1.372(4) ?
C22 O22 . 1.203(3) ?
C22 N23 . 1.375(4) ?
C22 N22 . 1.386(4) ?
C23 O23 . 1.206(3) ?
C23 N23 . 1.368(3) ?
C23 N21 . 1.372(3) ?
C24 N21 . 1.482(4) ?
C24 H241 . .96 ?
C24 H242 . .96 ?
C24 H243 . .96 ?
C25 N22 . 1.473(4) ?
C25 H251 . .96 ?
C25 H252 . .96 ?
C25 H253 . .96 ?
C26 N23 . 1.472(4) ?
C26 H261 . .96 ?
C26 H262 . .96 ?
C26 H263 . .96 ?