#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200284.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_2200284
loop_
_publ_author_name
'Novoa de Armas, H\'ector'
'Peeters, Oswald M. '
'Blaton, Norbert M. '
'De Ranter, Camiel J. '
'Xu\'arez Marill, Lisbet'
_publ_section_title
;
2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o542
_journal_page_last               o543
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H10 Cl N O4, H2 O'
_chemical_formula_moiety         'C14 H10 Cl N O4, H2 O'
_chemical_formula_sum            'C14 H12 Cl N O5'
_chemical_formula_weight         309.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.619(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.0658(9)
_cell_length_b                   3.9597(2)
_cell_length_c                   21.4730(10)
_cell_measurement_temperature    293
_cell_volume                     1365.90(10)
_exptl_crystal_density_diffrn    1.506
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2200284
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X,-Y,-Z
-X,1/2+Y,1/2-Z
+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
_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
C1 .66080(15) .4987(7) .81896(11) .0373(6) Uani d . 1 . . C
C2 .66939(15) .3234(7) .87646(11) .0356(6) Uani d . 1 . . C
C3 .59732(16) .2569(7) .91052(12) .0394(6) Uani d . 1 . . C
H3 .6008 .1342 .9474 .049 Uiso calc R 1 . . H
C4 .52163(15) .3728(7) .88946(12) .0383(6) Uani d . 1 . . C
Cl4 .43334(4) .2796(2) .93215(4) .0568(3) Uani d . 1 . . Cl
C5 .51212(16) .5515(8) .83445(12) .0420(7) Uani d . 1 . . C
H5 .4602 .6301 .8214 .052 Uiso calc R 1 . . H
C6 .58247(16) .6090(8) .79961(12) .0430(7) Uani d . 1 . . C
H6 .5773 .7248 .7621 .054 Uiso calc R 1 . . H
C7 .73296(16) .5685(8) .77906(12) .0439(7) Uani d . 1 . . C
O8 .80428(12) .4791(7) .79172(9) .0623(7) Uani d . 1 . . O
O9 .71551(13) .7344(7) .72778(10) .0631(7) Uani d . 1 . . O
H9 .7582 .7621 .7078 .079 Uiso calc R 1 . . H
N10 .74703(14) .2114(7) .89529(11) .0429(6) Uani d . 1 . . N
H10 .783(2) .242(8) .8665(16) .054 Uiso d . 1 . . H
C11 .77738(15) .0837(7) .95153(11) .0359(6) Uani d . 1 . . C
C12 .85485(15) -.0747(8) .94937(11) .0426(7) Uani d . 1 . . C
H12 .8816 -.0954 .9114 .053 Uiso calc R 1 . . H
C13 .89229(16) -.2006(8) 1.00221(12) .0425(7) Uani d . 1 . . C
H13 .9444 -.3021 .9997 .053 Uiso calc R 1 . . H
C14 .85298(15) -.1775(7) 1.05952(11) .0365(6) Uani d . 1 . . C
C15 .77656(15) -.0135(8) 1.06195(11) .0393(6) Uani d . 1 . . C
H15 .7501 .0071 1.1001 .049 Uiso calc R 1 . . H
C16 .73899(15) .1195(7) 1.00930(12) .0399(6) Uani d . 1 . . C
H16 .6884 .2323 1.0122 .050 Uiso calc R 1 . . H
C17 .88991(16) -.3221(7) 1.11631(12) .0398(6) Uani d . 1 . . C
O18 .85589(13) -.3379(6) 1.16660(9) .0580(6) Uani d . 1 . . O
O19 .96594(11) -.4439(7) 1.10844(9) .0544(6) Uani d . 1 . . O
H19 .9828 -.5274 1.1412 .068 Uiso calc R 1 . . H
O20 1.03356(15) -.6853(7) 1.21287(11) .0607(7) Uani d . 1 . . O
H20A 1.020(3) -.862(11) 1.2311(19) .076 Uiso d . 1 . . H
H20B 1.087(3) -.665(11) 1.2179(18) .076 Uiso d . 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
C1 .0358(12) .0396(16) .0366(11) -.0021(12) -.0005(9) .0015(11)
C2 .0334(12) .0335(15) .0399(12) -.0013(11) -.0005(9) -.0020(10)
C3 .0367(13) .0399(16) .0416(13) -.0025(12) .0019(10) .0036(11)
C4 .0342(12) .0369(16) .0440(13) -.0031(11) .0030(10) -.0059(11)
Cl4 .0365(4) .0685(6) .0657(5) -.0027(3) .0124(3) .0041(4)
C5 .0341(12) .0437(18) .0481(14) .0023(12) -.0044(10) -.0039(12)
C6 .0403(13) .0463(18) .0422(13) .0017(13) -.0057(10) .0048(12)
C7 .0418(14) .0490(18) .0409(13) -.0001(13) .0008(10) .0034(12)
O8 .0383(10) .0967(19) .0520(11) .0053(12) .0068(8) .0241(12)
O9 .0462(11) .0957(19) .0476(11) .0026(12) .0055(9) .0264(12)
N10 .0316(11) .0552(16) .0419(11) .0036(10) .0022(9) .0102(11)
C11 .0324(12) .0368(16) .0383(12) -.0006(11) -.0013(9) .0028(11)
C12 .0363(13) .0526(19) .0391(13) .0062(13) .0069(10) .0018(12)
C13 .0338(13) .0490(18) .0446(14) .0084(12) .0025(10) .0005(12)
C14 .0328(12) .0378(16) .0388(12) -.0014(11) -.0009(9) -.0017(11)
C15 .0355(12) .0452(17) .0374(12) .0022(12) .0041(9) -.0045(11)
C16 .0319(12) .0438(17) .0440(13) .0057(12) .0012(10) -.0017(12)
C17 .0355(12) .0435(17) .0404(13) .0026(12) -.0016(10) -.0028(11)
O18 .0504(11) .0881(18) .0358(9) .0135(12) .0043(8) .0036(10)
O19 .0403(10) .0790(17) .0440(10) .0168(11) .0003(8) .0066(11)
O20 .0437(11) .0763(18) .0618(13) -.0013(12) -.0109(10) .0175(12)
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
Cl4 C4 . . 1.737(3) yes
O8 C7 . . 1.227(3) yes
O9 C7 . . 1.310(4) yes
O18 C17 . . 1.217(3) yes
O19 C17 . . 1.326(3) yes
O9 H9 . . .820 no
O19 H19 . . .820 no
O20 H20A . . .83(4) no
O20 H20B . . .87(5) no
N10 C2 . . 1.380(3) yes
N10 C11 . . 1.393(3) yes
N10 H10 . . .86(3) no
C1 C2 . . 1.422(3) no
C1 C7 . . 1.475(4) no
C1 C6 . . 1.391(4) no
C2 C3 . . 1.401(4) no
C3 C4 . . 1.372(4) no
C4 C5 . . 1.384(4) no
C5 C6 . . 1.381(4) no
C11 C12 . . 1.395(4) no
C11 C16 . . 1.399(3) no
C12 C13 . . 1.372(4) no
C13 C14 . . 1.392(3) no
C14 C17 . . 1.467(4) no
C14 C15 . . 1.390(4) no
C15 C16 . . 1.380(4) no
C3 H3 . . .930 no
C5 H5 . . .930 no
C6 H6 . . .930 no
C12 H12 . . .930 no
C13 H13 . . .930 no
C15 H15 . . .930 no
C16 H16 . . .930 no