#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011672.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_2011672
loop_
_publ_author_name
'Chandrasekar, S.'
'Panchanatheswaran, K.'
_publ_section_title
;
 N-(3-chlorophenyl)-\a-phenylnitrone: association with benzoic acid through
 hydrogen bonding
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1442
_journal_page_last               1443
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'C20 H16 Cl N O3'
_chemical_formula_moiety         'C13 H10 Cl N O , C7 H6 O2'
_chemical_formula_structural     'C6H5CH\\db N(O)-C6H4Cl.C6H5COOH'
_chemical_formula_sum            'C20 H16 Cl N O3'
_chemical_formula_weight         353.79
_chemical_melting_point          112
_chemical_name_common            3-Chlorophenyl-N-phenylnitrone
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.140(10)
_cell_angle_beta                 94.80(2)
_cell_angle_gamma                96.83(2)
_cell_formula_units_Z            2
_cell_length_a                   7.609(3)
_cell_length_b                   9.630(2)
_cell_length_c                   12.858(2)
_cell_measurement_temperature    293(2)
_cell_volume                     870.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.350
_refine_ls_R_factor_obs          .0512
_refine_ls_wR_factor_obs         .1352
_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               2011672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cl1 .1078(7) .1008(6) .0506(4) .0302(5) .0066(4) .0199(4)
C2 .0495(13) .0632(14) .0541(13) .0091(11) .0092(10) .0208(11)
C3 .0526(13) .0519(12) .0523(12) .0144(10) .0106(10) .0244(10)
C4 .0404(11) .0446(11) .0517(11) .0087(9) .0096(9) .0221(9)
C5 .0612(15) .0524(13) .0613(14) .0150(11) .0070(11) .0290(11)
C6 .080(2) .0510(14) .081(2) .0176(13) .0115(14) .0293(13)
C7 .064(2) .0501(13) .070(2) .0088(11) .0121(12) .0136(11)
N8 .0407(9) .0503(10) .0466(9) .0100(7) .0090(7) .0251(8)
O9 .0530(9) .0608(9) .0475(8) .0147(7) .0028(7) .0278(7)
O10 .0694(12) .119(2) .0741(12) .0254(11) .0068(9) .0670(12)
C11 .0514(13) .0505(12) .0508(12) .0150(10) .0096(10) .0244(10)
C12 .0450(12) .0479(11) .0607(13) .0113(9) .0160(10) .0252(10)
C13 .061(2) .0567(14) .081(2) .0181(12) .0134(13) .0341(13)
C14 .069(2) .0566(15) .107(2) .0227(13) .027(2) .036(2)
C15 .077(2) .0502(14) .108(2) .0150(13) .039(2) .0192(15)
C16 .084(2) .059(2) .070(2) .0097(14) .0227(15) .0127(13)
C17 .066(2) .0536(13) .0592(14) .0112(11) .0168(12) .0194(11)
O18 .0560(10) .0874(12) .0614(10) .0250(9) .0134(8) .0453(9)
C19 .0559(14) .0453(11) .0448(11) .0132(10) -.0001(10) .0183(9)
C20 .0520(13) .0379(10) .0447(11) .0094(9) .0021(9) .0140(8)
C21 .0553(14) .0520(12) .0437(11) .0129(10) .0026(9) .0184(9)
C22 .064(2) .0672(15) .0511(12) .0136(12) .0075(11) .0262(11)
C23 .064(2) .076(2) .0634(15) .0121(13) .0157(12) .0281(13)
C24 .0502(15) .079(2) .083(2) .0169(13) .0084(13) .0346(15)
C25 .0569(15) .0612(14) .0639(14) .0144(11) -.0006(11) .0302(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
Cl1 .28501(12) .83929(9) .86866(6) .0874(3) Uani d . 1 . Cl
C2 .2404(3) .8297(3) .7310(2) .0555(6) Uani d . 1 . C
C3 .2356(3) .6936(2) .6463(2) .0500(5) Uani d . 1 . C
C4 .1973(3) .6860(2) .5369(2) .0439(5) Uani d . 1 . C
C5 .1630(3) .8119(3) .5142(2) .0556(6) Uani d . 1 . C
C6 .1677(4) .9452(3) .6016(2) .0683(7) Uani d . 1 . C
C7 .2076(4) .9563(3) .7113(2) .0633(7) Uani d . 1 . C
N8 .1907(2) .5471(2) .44268(14) .0433(4) Uani d . 1 . N
O9 .1157(2) .5455(2) .34595(12) .0513(4) Uani d . 1 . O
O10 .5424(3) .5716(3) .3216(2) .0782(6) Uani d . 1 . O
C11 .2562(3) .4333(2) .4541(2) .0484(5) Uani d . 1 . C
C12 .2563(3) .2880(2) .3697(2) .0488(5) Uani d . 1 . C
C13 .3261(4) .1836(3) .4092(2) .0627(6) Uani d . 1 . C
C14 .3325(4) .0413(3) .3374(3) .0739(8) Uani d . 1 . C
C15 .2705(4) -.0012(3) .2253(3) .0788(9) Uani d . 1 . C
C16 .2029(4) .0993(3) .1849(2) .0734(8) Uani d . 1 . C
C17 .1949(4) .2436(3) .2558(2) .0590(6) Uani d . 1 . C
O18 .3283(2) .6305(2) .22562(14) .0617(5) Uani d . 1 . O
C19 .4938(3) .6108(2) .2455(2) .0481(5) Uani d . 1 . C
C20 .6142(3) .6410(2) .1684(2) .0452(5) Uani d . 1 . C
C21 .5518(3) .6805(2) .0790(2) .0499(5) Uani d . 1 . C
C22 .6679(4) .7053(3) .0079(2) .0592(6) Uani d . 1 . C
C23 .8447(4) .6900(3) .0237(2) .0662(7) Uani d . 1 . C
C24 .9080(4) .6500(3) .1121(3) .0684(7) Uani d . 1 . C
C25 .7930(3) .6262(3) .1843(2) .0587(6) Uani d . 1 . C
H3 .2604 .6042 .6600 .055 Uiso d . 1 . H
H5 .1253 .8016 .4400 .047 Uiso d . 1 . H
H6 .1407 1.0346 .5800 .087 Uiso d . 1 . H
H7 .2121 1.0576 .7800 .068 Uiso d . 1 . H
H11 .3079 .4500 .5400 .055 Uiso d . 1 . H
H13 .3758 .2254 .5000 .068 Uiso d . 1 . H
H14 .3929 -.0258 .3800 .078 Uiso d . 1 . H
H15 .2598 -.1134 .1600 .079 Uiso d . 1 . H
H16 .1511 .0583 .1000 .092 Uiso d . 1 . H
H17 .1486 .3179 .2200 .069 Uiso d . 1 . H
H18 .2458 .6059 .2800 .084 Uiso d . 1 . H
H21 .4125 .6840 .0600 .068 Uiso d . 1 . H
H22 .6142 .7318 -.0600 .068 Uiso d . 1 . H
H23 .9232 .7001 -.0400 .068 Uiso d . 1 . H
H24 1.0395 .6316 .1200 .063 Uiso d . 1 . H
H25 .8332 .5847 .2400 .061 Uiso d . 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
Cl1 C2 . 1.743(2) yes
C2 C7 . 1.374(4) ?
C2 C3 . 1.380(3) ?
C3 C4 . 1.386(3) ?
C3 H3 . .97 ?
C4 C5 . 1.390(3) ?
C4 N8 . 1.455(3) yes
C5 C6 . 1.379(4) ?
C5 H5 . .94 ?
C6 C7 . 1.382(4) ?
C6 H6 . 1.03 ?
C7 H7 . 1.06 ?
N8 C11 . 1.304(3) yes
N8 O9 . 1.318(2) yes
O10 C19 . 1.209(3) yes
C11 C12 . 1.446(3) yes
C11 H11 . 1.09 ?
C12 C17 . 1.397(3) ?
C12 C13 . 1.409(3) ?
C13 C14 . 1.373(4) ?
C13 H13 . 1.11 ?
C14 C15 . 1.379(5) ?
C14 H14 . 1.10 ?
C15 C16 . 1.375(4) ?
C15 H15 . 1.11 ?
C16 C17 . 1.387(3) ?
C16 H16 . 1.05 ?
C17 H17 . 1.05 ?
O18 C19 . 1.313(3) yes
O18 H18 . 1.05 yes
C19 C20 . 1.482(3) ?
C20 C25 . 1.390(3) ?
C20 C21 . 1.395(3) ?
C21 C22 . 1.381(3) ?
C21 H21 . 1.08 ?
C22 C23 . 1.377(4) ?
C22 H22 . 1.06 ?
C23 C24 . 1.388(4) ?
C23 H23 . 1.08 ?
C24 C25 . 1.384(4) ?
C24 H24 . 1.04 ?
C25 H25 . .98 ?