#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012171.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_2012171
loop_
_publ_author_name
'Boudjada, Ali'
'Hernandez, Olivier'
'Meinnel, Jean'
'Mani, Mohammed'
'Paulus, Werner'
_publ_section_title
;
1,3,5-Triiodo-2,4,6-trimethylbenzene at 293 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1106
_journal_page_last               1108
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H9 I3'
_chemical_formula_sum            'C9 H9 I3'
_chemical_formula_weight         497.88
_chemical_name_common            TIM
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                60.1766(6)
_cell_angle_beta                 66.7586(7)
_cell_angle_gamma                85.3542(7)
_cell_formula_units_Z            2
_cell_length_a                   8.04860(10)
_cell_length_b                   9.61050(10)
_cell_length_c                   9.62040(10)
_cell_measurement_temperature    293.0(10)
_cell_volume                     586.97(2)
_diffrn_ambient_temperature      293.0(10)
_exptl_crystal_density_diffrn    2.818
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2012171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
I1 .26077(4) .35185(3) -.26929(4) .0449 Uani 1.0000
I3 .28459(5) -.33385(3) -.13297(4) .0516 Uani 1.0000
I5 .20360(4) -.19753(3) .43862(3) .0466 Uani 1.0000
C1 .2546(5) .1027(4) -.0981(4) .0322 Uani 1.0000
C2 .2657(5) -.0030(4) -.1615(4) .0322 Uani 1.0000
C3 .2641(5) -.1665(4) -.0461(5) .0323 Uani 1.0000
C4 .2488(5) -.2269(4) .1248(4) .0329 Uani 1.0000
C5 .2352(5) -.1141(4) .1793(4) .0314 Uani 1.0000
C6 .2380(5) .0530(4) .0712(4) .0333 Uani 1.0000
C21 .2780(7) .0569(5) -.3433(5) .0455 Uani 1.0000
C41 .2470(7) -.4052(5) .2455(6) .0494 Uani 1.0000
C61 .2283(7) .1702(5) .1328(6) .0487 Uani 1.0000
H211 .365(7) .167(5) -.431(3) .13(2) Uiso 1.0000
H212 .149(4) .073(7) -.344(3) .13(2) Uiso 1.0000
H213 .331(8) -.028(4) -.381(4) .13(2) Uiso 1.0000
H411 .132(6) -.473(2) .272(8) .16(2) Uiso 1.0000
H412 .240(10) -.423(2) .363(5) .16(2) Uiso 1.0000
H413 .365(6) -.443(3) .185(5) .16(2) Uiso 1.0000
H611 .210(10) .107(3) .263(5) .16(2) Uiso 1.0000
H612 .117(6) .232(6) .123(9) .16(2) Uiso 1.0000
H613 .348(5) .252(6) .056(6) .16(2) Uiso 1.0000
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
I1 .0635(2) .02520(10) .03840(10) .00520(10) -.02240(10) -.00977(9)
I3 .0841(2) .03870(10) .0516(2) .01620(10) -.0361(2) -.03130(10)
I5 .0690(2) .04430(10) .03110(10) .01260(10) -.02590(10) -.01880(10)
C1 .037(2) .0280(10) .0290(10) .0040(10) -.0170(10) -.0120(10)
C2 .037(2) .0300(10) .0280(10) .0030(10) -.0130(10) -.0140(10)
C3 .041(2) .0270(10) .0330(10) .0050(10) -.0170(10) -.0180(10)
C4 .041(2) .0270(10) .0320(10) .0050(10) -.0180(10) -.0130(10)
C5 .038(2) .0270(10) .0270(10) .0050(10) -.0150(10) -.0120(10)
C6 .035(2) .0330(10) .0330(10) .0030(10) -.0120(10) -.0190(10)
C21 .069(3) .041(2) .031(2) .009(2) -.027(2) -.0170(10)
C41 .077(3) .0290(10) .043(2) .010(2) -.031(2) -.0140(10)
C61 .075(3) .037(2) .043(2) .011(2) -.025(2) -.026(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C1 . . 2.117(3) yes
I3 C3 . . 2.120(3) yes
I5 C5 . . 2.115(3) yes
C1 C2 . . 1.404(5) yes
C1 C6 . . 1.402(5) yes
C2 C3 . . 1.400(5) yes
C3 C4 . . 1.400(5) yes
C4 C5 . . 1.401(5) yes
C5 C6 . . 1.410(5) yes
C2 C21 . . 1.507(5) yes
C4 C41 . . 1.515(5) yes
C6 C61 . . 1.496(5) yes
I1 C21 . . 3.229(4) yes
I1 C61 . . 3.262(4) yes
I3 C21 . . 3.270(4) yes
I3 C41 . . 3.240(4) yes
I5 C41 . . 3.259(4) yes
I5 C61 . . 3.240(4) yes
C21 H211 . . 1.04(3) no
C21 H212 . . 1.04(3) no
C21 H213 . . 1.05(3) no
C41 H411 . . 1.04(3) no
C41 H412 . . 1.05(3) no
C41 H413 . . 1.05(3) no
C61 H611 . . 1.04(3) no
C61 H612 . . 1.04(3) no
C61 H613 . . 1.04(3) no