#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005177.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_2005177
_publ_section_title
;
2,4,6-Trichlorobenzoic Acid:  Structure and Hydrogen-Bonding Pattern
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1801
_journal_page_last               1804
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H3 Cl3 O2'
_chemical_formula_sum            'C7 H3 Cl3 O2'
_chemical_formula_weight         225.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.779(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   7.2590(10)
_cell_length_b                   12.204(2)
_cell_length_c                   30.275(3)
_cell_measurement_temperature    296
_cell_volume                     2681.7(6)
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      1.674(2)
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2005177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1A) -.0184(2) 1.13210(10) .03210(10) .0710(10)
Cl(2A) -0.1281(2) 1.11470(10) .20620(10) .0640(10)
Cl(3A) .5036(2) .96200(10) .14070(10) .0660(10)
O(1A) .3647(5) .9321(3) .03720(10) .0620(10)
O(2A) .4356(5) 1.1089(3) .03410(10) .0750(10)
C(1A) .2335(6) 1.0497(3) .08950(10) .0400(10)
C(2A) .0612(6) 1.0983(4) .08460(10) .041(2)
C(3A) -.0520(6) 1.1158(4) .11950(10) .046(2)
C(4A) .0111(6) 1.0887(4) .16120(10) .043(2)
C(5A) .1830(6) 1.0414(4) .16830(10) .047(2)
C(6A) .2907(6) 1.0218(4) .13180(10) .043(2)
C(7A) .3536(6) 1.0273(4) .05070(10) .044(2)
Cl(1B) 1.0222(2) .79360(10) .08290(10) .0830(10)
Cl(2B) .4016(2) .64250(10) .00710(10) .0860(10)
Cl(3B) .4849(3) .6259(2) .18290(10) .1080(10)
O(1B) .8394(5) .8320(3) .18460(10) .0710(10)
O(2B) .9506(7) .6643(3) .18750(10) .100(2)
C(1B) .7427(7) .7090(4) .12960(10) .045(2)
C(2B) .8056(6) .7351(4) .0878(2) .050(2)
C(3B) .7039(7) .7134(4) .05020(10) .055(2)
C(4B) .5338(8) .6661(4) .0543(2) .054(2)
C(5B) .4642(7) .6386(4) .0947(2) .060(2)
C(6B) .5699(7) .6600(4) .13170(10) .054(2)
C(7B) .8523(7) .7375(4) .1705(2) .051(2)
Cl(1C) .9523(2) .78300(10) .36160(10) .0870(10)
Cl(2C) 1.5628(3) .94930(10) .43590(10) .1010(10)
Cl(3C) 1.5136(2) .90820(10) .25980(10) .0780(10)
O(1C) 1.1441(6) .7168(3) .26130(10) .085(2)
O(2C) 1.0395(6) .8854(3) .25580(10) .086(2)
C(1C) 1.2434(7) .8449(4) .31460(10) .045(2)
C(2C) 1.1717(7) .8338(4) .3561(2) .050(2)
C(3C) 1.2670(7) .8645(4) .3939(2) .056(2)
C(4C) 1.4395(8) .9083(4) .3890(2) .056(2)
C(5C) 1.5183(7) .9220(4) .3481(2) .058(2)
C(6C) 1.4193(7) .8896(4) .31140(10) .049(2)
C(7C) 1.1339(7) .8134(4) .27420(10) .052(2)
H(1A) .446(5) .921(4) .0122(10) .080
H(3A) -0.1721 1.1475 .1152 .060
H(5A) .2251 1.0231 .1976 .060
H(1B) .930(5) .852(4) .2073(11) .080
H(3B) .7520 .7317 .0217 .060
H(5B) .3450 .6050 .0971 .060
H(1C) 1.068(5) .696(4) .2356(10) .080
H(3C) 1.2146 .8555 .4225 .060
H(5C) 1.6400 .9523 .3454 .060