#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006951.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_2006951
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         'C9 H15 N3 O3'
_chemical_formula_sum            'C9 H15 N3 O3'
_chemical_formula_weight         213.24
_chemical_melting_point          370
_chemical_name_common            'Triethyl isocyanurate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.835(2)
_cell_length_b                   8.1440(10)
_cell_length_c                   16.820(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1073.3(4)
_diffrn_ambient_temperature      121
_exptl_crystal_density_diffrn    1.320
_refine_ls_R_factor_obs          .038
_refine_ls_wR_factor_obs         .096
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '370 K' was changed to '370' - 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               2006951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
O1 .0230(8) .0155(6) .0322(8) .0035(6) -.0050(6) -.0003(6)
O2 .0150(7) .0244(7) .0201(6) .0043(6) -.0026(6) .0027(6)
O3 .0197(7) .0277(7) .0235(7) -.0025(6) -.0043(6) -.0103(6)
N1 .0098(7) .0178(7) .0123(7) .0013(6) -.0012(6) .0006(6)
N2 .0133(8) .0149(7) .0147(7) -.0023(6) -.0046(6) -.0011(6)
N3 .0129(8) .0106(7) .0151(7) .0021(6) .0008(6) -.0018(6)
C1 .0136(9) .0155(8) .0159(8) -.0021(7) .0019(7) .0032(7)
C2 .0119(8) .0165(8) .0103(8) .0002(7) .0014(7) -.0002(7)
C3 .0113(9) .0186(9) .0115(8) -.0003(7) .0039(7) -.0015(6)
C4 .0136(9) .0270(10) .0146(8) .0030(8) -.0033(7) .0053(7)
C5 .0150(9) .0201(9) .0198(9) -.0062(8) -.0045(8) -.0042(7)
C6 .0201(10) .0119(8) .0237(9) .0043(8) .0058(8) -.0037(7)
C7 .0144(10) .0437(14) .0254(10) .0031(10) -.0003(9) .0121(10)
C8 .0242(11) .0240(10) .0236(10) -.0036(10) -.0024(9) -.0035(8)
C9 .0253(11) .0301(10) .0254(10) .0047(10) .0075(9) -.0068(9)
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
O1 .2536(2) 1.1599(2) .91522(9) .0236(4) Uani d . 1 . O
O2 .6076(2) .7366(2) .97900(8) .0199(3) Uani d . 1 . O
O3 .1740(2) .6586(2) .80296(8) .0236(4) Uani d . 1 . O
N1 .2114(2) .9124(2) .85599(9) .0133(3) Uani d . 1 . N
N2 .4379(2) .9539(2) .94531(9) .0143(3) Uani d . 1 . N
N3 .3949(2) .6942(2) .88883(9) .0129(3) Uani d . 1 . N
C1 .2963(2) 1.0180(2) .90691(11) .0150(4) Uani d . 1 . C
C2 .4878(2) .7909(2) .94091(10) .0129(4) Uani d . 1 . C
C3 .2537(2) .7480(2) .84659(10) .0138(4) Uani d . 1 . C
C4 .0590(2) .9754(3) .81446(11) .0184(4) Uani d . 1 . C
H41 .0435(2) .9150(3) .76527(11) .022 Uiso calc R 1 . H
H42 .0767(2) 1.0900(3) .80108(11) .022 Uiso calc R 1 . H
C5 .5277(3) 1.0634(2) 1.00183(11) .0183(4) Uani d . 1 . C
H51 .5393(3) 1.1716(2) .97836(11) .022 Uiso calc R 1 . H
H52 .6414(3) 1.0208(2) 1.01164(11) .022 Uiso calc R 1 . H
C6 .4438(3) .5207(2) .87904(12) .0186(4) Uani d . 1 . C
H61 .3417(3) .4536(2) .87684(12) .022 Uiso calc R 1 . H
H62 .5101(3) .4860(2) .92478(12) .022 Uiso calc R 1 . H
C7 -.1009(3) .9595(3) .86479(13) .0278(5) Uani d . 1 . C
H71 -.1970(3) 1.0016(3) .83580(13) .042 Uiso calc R 1 . H
H72 -.0869(3) 1.0208(3) .91310(13) .042 Uiso calc R 1 . H
H73 -.1201(3) .8460(3) .87731(13) .042 Uiso calc R 1 . H
C8 .4334(3) 1.0774(3) 1.07954(12) .0239(5) Uani d . 1 . C
H81 .4949(3) 1.1490(3) 1.11464(12) .036 Uiso calc R 1 . H
H82 .4236(3) .9707(3) 1.10337(12) .036 Uiso calc R 1 . H
H83 .3215(3) 1.1214(3) 1.07013(12) .036 Uiso calc R 1 . H
C9 .5478(3) .4937(3) .80407(12) .0269(5) Uani d . 1 . C
H91 .5773(3) .3797(3) .79968(12) .040 Uiso calc R 1 . H
H92 .6501(3) .5584(3) .80650(12) .040 Uiso calc R 1 . H
H93 .4818(3) .5260(3) .75860(12) .040 Uiso calc R 1 . H
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
O1 C1 . 1.211(2) ?
O2 C2 . 1.220(2) ?
O3 C3 . 1.207(2) ?
N1 C1 . 1.384(2) ?
N1 C3 . 1.388(2) ?
N1 C4 . 1.475(2) ?
N2 C2 . 1.385(2) ?
N2 C1 . 1.386(2) ?
N2 C5 . 1.481(2) ?
N3 C2 . 1.385(2) ?
N3 C3 . 1.385(2) ?
N3 C6 . 1.473(2) ?
C4 C7 . 1.518(3) ?
C4 H41 . .97 ?
C4 H42 . .97 ?
C5 C8 . 1.506(3) ?
C5 H51 . .97 ?
C5 H52 . .97 ?
C6 C9 . 1.517(3) ?
C6 H61 . .97 ?
C6 H62 . .97 ?
C7 H71 . .96 ?
C7 H72 . .96 ?
C7 H73 . .96 ?
C8 H81 . .96 ?
C8 H82 . .96 ?
C8 H83 . .96 ?
C9 H91 . .96 ?
C9 H92 . .96 ?
C9 H93 . .96 ?