#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202464.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_2202464
loop_
_publ_author_name
'Savarimuthu Francis'
'Packianathan Thomas Muthiah'
'Galmari Venkatachalam'
'Rengan Ramesh'
_publ_section_title
;
2-Chloro-3-(methoxysalicylidene)aniline
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1045
_journal_page_last               o1047
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C14 H12 Cl N O2'
_chemical_formula_moiety         'C14 H12 Cl N O2'
_chemical_formula_structural     'C14 H12 Cl N O2'
_chemical_formula_sum            'C14 H12 Cl N O2'
_chemical_formula_weight         261.70
_chemical_melting_point          108
_chemical_name_common            'o-Vanillin chlorophenyl imine'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4090(10)
_cell_length_b                   13.0620(10)
_cell_length_c                   14.8420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1242.5(2)
_diffrn_ambient_temperature      293K
_exptl_crystal_density_diffrn    1.399
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2202464
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,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
Cl1 0.0814(7) 0.0484(5) 0.0790(7) -0.0009(6) 0.0116(5) -0.0022(5)
O1 0.0519(15) 0.0662(19) 0.0745(16) -0.0049(16) 0.0134(12) 0.0017(14)
O2 0.0510(15) 0.0507(15) 0.0777(16) 0.0006(13) 0.0191(14) -0.0009(14)
N1 0.0373(12) 0.0506(15) 0.0514(14) 0.0041(13) 0.0013(11) 0.0023(13)
C1 0.0490(19) 0.049(2) 0.054(2) 0.0037(17) -0.0002(14) 0.0020(15)
C2 0.060(2) 0.064(2) 0.060(2) 0.012(2) 0.0118(18) -0.0014(19)
C3 0.047(2) 0.082(3) 0.064(2) 0.001(2) 0.0078(17) 0.005(2)
C4 0.0460(19) 0.060(2) 0.063(2) -0.0080(18) 0.0012(15) 0.0073(17)
C5 0.0476(19) 0.056(2) 0.058(2) 0.0028(16) 0.0008(15) -0.0001(17)
C6 0.0370(14) 0.0514(19) 0.0445(15) 0.0060(15) -0.0033(13) 0.0070(14)
C7 0.0485(18) 0.0465(19) 0.0574(19) 0.0006(16) 0.0011(15) 0.0014(16)
C8 0.0433(18) 0.055(2) 0.0522(18) 0.0084(15) -0.0012(15) -0.0020(16)
C9 0.0419(16) 0.053(2) 0.0471(17) 0.0077(16) -0.0047(14) 0.0051(15)
C10 0.0387(16) 0.062(2) 0.0528(18) 0.0033(17) -0.0019(13) 0.0039(15)
C11 0.0447(18) 0.072(2) 0.053(2) 0.0089(19) 0.0074(15) 0.001(2)
C12 0.057(2) 0.070(3) 0.065(2) 0.022(2) 0.0065(17) -0.005(2)
C13 0.053(2) 0.055(2) 0.067(3) 0.0053(18) 0.0019(16) -0.0039(18)
C14 0.045(2) 0.095(4) 0.084(3) -0.018(2) 0.014(2) 0.004(3)
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_type_symbol
Cl1 1.0284(2) 0.01223(10) -0.11971(7) 0.0696(4) Uani . . 1.000 Cl
O1 0.2849(5) 0.0199(3) 0.1305(2) 0.0642(10) Uani . . 1.000 O
O2 0.6194(4) 0.0583(2) 0.0390(2) 0.0598(9) Uani . . 1.000 O
N1 0.8944(4) 0.1886(3) -0.01662(19) 0.0464(8) Uani . . 1.000 N
C1 1.1601(6) 0.1279(3) -0.1171(3) 0.0507(11) Uani . . 1.000 C
C2 1.3403(7) 0.1381(4) -0.1665(3) 0.0613(12) Uani . . 1.000 C
C3 1.4420(7) 0.2319(4) -0.1664(3) 0.0643(14) Uani . . 1.000 C
C4 1.3658(7) 0.3113(4) -0.1168(3) 0.0563(11) Uani . . 1.000 C
C5 1.1858(6) 0.3002(3) -0.0670(3) 0.0539(11) Uani . . 1.000 C
C6 1.0773(5) 0.2076(3) -0.0667(2) 0.0443(9) Uani . . 1.000 C
C7 0.7918(6) 0.2599(3) 0.0219(3) 0.0508(11) Uani . . 1.000 C
C8 0.6053(6) 0.2372(3) 0.0741(2) 0.0502(11) Uani . . 1.000 C
C9 0.5288(6) 0.1382(3) 0.0795(3) 0.0473(10) Uani . . 1.000 C
C10 0.3454(6) 0.1186(3) 0.1296(3) 0.0512(10) Uani . . 1.000 C
C11 0.2485(6) 0.1996(4) 0.1735(3) 0.0566(11) Uani . . 1.000 C
C12 0.3271(7) 0.2987(4) 0.1680(3) 0.0640(14) Uani . . 1.000 C
C13 0.5035(6) 0.3190(4) 0.1185(3) 0.0583(14) Uani . . 1.000 C
C14 0.1065(7) -0.0049(5) 0.1839(3) 0.0747(18) Uani . . 1.000 C
H2 0.72337 0.07768 0.01172 0.0897 Uiso . . 1.000 H
H3 1.56280 0.24056 -0.20024 0.0770 Uiso . . 1.000 H
H4 1.43589 0.37368 -0.11666 0.0677 Uiso . . 1.000 H
H5 1.13616 0.35506 -0.03320 0.0648 Uiso . . 1.000 H
H7 0.83683 0.32728 0.01651 0.0610 Uiso . . 1.000 H
H11 0.12884 0.18728 0.20724 0.0682 Uiso . . 1.000 H
H12 0.25960 0.35170 0.19801 0.0769 Uiso . . 1.000 H
H13 0.55507 0.38542 0.11425 0.0698 Uiso . . 1.000 H
H14A 0.07878 -0.07697 0.17971 0.1120 Uiso . . 1.000 H
H14B -0.01219 0.03264 0.16235 0.1120 Uiso . . 1.000 H
H14C 0.13288 0.01303 0.24564 0.1120 Uiso . . 1.000 H
H20 1.39290 0.08324 -0.19935 0.0736 Uiso . . 1.000 H
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
Cl1 C1 . . 1.731(4) yes
O1 C10 . . 1.346(6) yes
O1 C14 . . 1.428(6) yes
O2 C9 . . 1.337(5) yes
O2 H2 . . 0.82 no
N1 C7 . . 1.275(5) yes
N1 C6 . . 1.410(4) yes
C1 C6 . . 1.387(5) no
C1 C2 . . 1.374(6) no
C2 C3 . . 1.388(7) no
C3 C4 . . 1.362(7) no
C4 C5 . . 1.378(6) no
C5 C6 . . 1.395(5) no
C7 C8 . . 1.455(5) no
C8 C13 . . 1.415(6) no
C8 C9 . . 1.385(6) no
C9 C10 . . 1.414(6) no
C10 C11 . . 1.389(6) no
C11 C12 . . 1.391(7) no
C12 C13 . . 1.374(6) no
C2 H20 . . 0.93 no
C3 H3 . . 0.93 no
C4 H4 . . 0.93 no
C5 H5 . . 0.93 no
C7 H7 . . 0.93 no
C11 H11 . . 0.93 no
C12 H12 . . 0.93 no
C13 H13 . . 0.93 no
C14 H14A . . 0.96 no
C14 H14B . . 0.96 no
C14 H14C . . 0.96 no