#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006494.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_2006494
loop_
_publ_author_name
'Abboud, Khalil A.'
'Ortiz, Carlos G.'
'Palenik, Ruth C.'
'Palenik, Gus J.'
_publ_section_title
;
2-[1-(Salicyloylhydrazono)ethyl]pyridinium Chloride Dihydrate at 173 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1323
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H18 Cl N3 O4'
_chemical_formula_weight         327.76
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_angle_alpha                99.0420(10)
_cell_angle_beta                 93.042(2)
_cell_angle_gamma                92.225(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6381(2)
_cell_length_b                   8.08440(10)
_cell_length_c                   12.5955(4)
_cell_measurement_temperature    173(2)
_cell_volume                     766.14(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.421
_refine_ls_R_factor_obs          .036
_refine_ls_wR_factor_obs         .090
_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               2006494
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 .0381(3) .0293(3) .0255(3) .0075(2) .0058(2) .0050(2)
O1 .0500(9) .0235(7) .0257(7) .0063(6) .0109(6) .0071(6)
O2 .0452(8) .0287(7) .0209(7) .0062(6) .0059(6) .0063(5)
O3 .0434(8) .0259(7) .0244(8) .0051(6) .0065(7) .0073(6)
O4 .0427(9) .0381(9) .0272(8) .0048(7) .0028(6) .0006(7)
N1 .0230(7) .0192(7) .0228(8) .0005(6) .0005(6) .0022(6)
N2 .0225(7) .0211(7) .0190(7) .0007(6) .0027(6) .0018(6)
N3 .0264(8) .0225(8) .0191(8) .0027(6) .0056(6) .0051(6)
C1 .0272(9) .0296(10) .0218(9) -.0022(7) .0034(7) .0037(8)
C2 .0275(10) .0356(11) .0241(10) .0002(8) .0045(8) -.0037(8)
C3 .0273(10) .0277(10) .0342(11) .0037(8) -.0006(8) -.0044(8)
C4 .0268(9) .0214(9) .0294(10) .0035(7) -.0014(7) .0041(8)
C5 .0174(8) .0209(8) .0223(9) -.0003(6) -.0019(6) .0031(7)
C6 .0202(8) .0209(9) .0236(9) -.0010(7) -.0009(7) .0047(7)
C6' .0424(12) .0274(11) .0268(10) .0046(9) .0039(9) .0099(8)
C7 .0234(9) .0218(9) .0223(9) .0004(7) .0007(7) .0016(7)
C8 .0198(8) .0252(9) .0203(9) -.0009(7) .0013(7) -.0003(7)
C9 .0212(9) .0286(9) .0232(9) -.0005(7) -.0003(7) .0018(7)
C10 .0258(9) .0433(11) .0203(9) .0011(8) .0020(7) .0029(8)
C11 .0255(10) .0444(12) .0247(10) .0060(8) .0037(8) -.0055(9)
C12 .0285(10) .0306(11) .0353(11) .0046(8) .0023(8) -.0042(9)
C13 .0247(9) .0256(9) .0301(10) -.0005(7) .0020(7) .0009(8)
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 .22297(6) .84988(6) .42511(4) .0306(2) Uani d . 1 . Cl
O1 .1924(2) 1.2588(2) -.02893(10) .0323(3) Uani d . 1 . O
O2 .1263(2) .9702(2) .21545(11) .0311(3) Uani d . 1 . O
H2' .144(4) .940(4) .281(3) .073(9) Uiso d . 1 . H
O3 .3634(2) 1.1750(2) -.22474(13) .0307(3) Uani d . 1 . O
H3A .304(3) 1.187(3) -.175(2) .039(7) Uiso d . 1 . H
H3B .307(4) 1.189(4) -.281(3) .059(8) Uiso d . 1 . H
O4 .1960(2) 1.2004(2) .58022(12) .0364(4) Uani d . 1 . O
H4A .215(4) 1.111(4) .541(3) .065(9) Uiso d . 1 . H
H4B .082(4) 1.201(4) .578(2) .063(9) Uiso d . 1 . H
N1 .4495(2) .8505(2) -.25027(12) .0219(3) Uani d . 1 . N
H1' .415(3) .958(3) -.2312(19) .043(6) Uiso d . 1 . H
N2 .3078(2) .9472(2) -.06694(11) .0210(3) Uani d . 1 . N
N3 .2338(2) 1.0083(2) .02669(12) .0223(3) Uani d . 1 . N
H3' .222(3) .952(3) .0784(19) .040(6) Uiso d . 1 . H
C1 .5157(2) .8139(2) -.34692(15) .0263(4) Uani d . 1 . C
H1 .523(3) .902(3) -.3844(18) .034(6) Uiso d . 1 . H
C2 .5706(2) .6554(3) -.3822(2) .0299(4) Uani d . 1 . C
H2 .619(3) .632(3) -.450(2) .041(6) Uiso d . 1 . H
C3 .5532(2) .5345(2) -.3162(2) .0307(4) Uani d . 1 . C
H3 .596(3) .422(3) -.3418(19) .047(7) Uiso d . 1 . H
C4 .4822(2) .5752(2) -.2168(2) .0259(4) Uani d . 1 . C
H4 .469(3) .492(3) -.1702(18) .038(6) Uiso d . 1 . H
C5 .4295(2) .7363(2) -.18302(14) .0204(4) Uani d . 1 . C
C6 .3517(2) .7934(2) -.07924(14) .0215(4) Uani d . 1 . C
C6' .3293(3) .6783(3) .0017(2) .0315(4) Uani d . 1 . C
H6'A .411(4) .708(4) .061(3) .070(9) Uiso d . 1 . H
H6'B .327(3) .565(4) -.028(2) .052(7) Uiso d . 1 . H
H6'C .214(4) .687(3) .029(2) .052(7) Uiso d . 1 . H
C7 .1783(2) 1.1686(2) .04036(14) .0227(4) Uani d . 1 . C
C8 .1003(2) 1.2276(2) .14529(13) .0222(4) Uani d . 1 . C
C9 .0756(2) 1.1319(2) .22763(14) .0247(4) Uani d . 1 . C
C10 -.0016(2) 1.2027(3) .3215(2) .0300(4) Uani d . 1 . C
H10 -.018(3) 1.136(3) .377(2) .044(6) Uiso d . 1 . H
C11 -.0492(2) 1.3668(3) .3352(2) .0325(5) Uani d . 1 . C
H11 -.101(3) 1.408(3) .401(2) .051(7) Uiso d . 1 . H
C12 -.0236(3) 1.4640(3) .2551(2) .0324(4) Uani d . 1 . C
H12 -.054(3) 1.577(3) .265(2) .047(7) Uiso d . 1 . H
C13 .0487(2) 1.3939(2) .1611(2) .0272(4) Uani d . 1 . C
H13 .064(3) 1.456(3) .1042(18) .034(6) 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
O1 C7 . 1.228(2) yes
O2 C9 . 1.366(2) ?
O2 H2' . .90(3) ?
O3 H3A . .79(3) ?
O3 H3B . .83(3) ?
O4 H4A . .83(3) ?
O4 H4B . .87(3) ?
N1 C1 . 1.338(2) ?
N1 C5 . 1.357(2) ?
N1 H1' . .92(2) ?
N2 C6 . 1.288(2) yes
N2 N3 . 1.365(2) yes
N3 C7 . 1.367(2) yes
N3 H3' . .86(2) ?
C1 C2 . 1.378(3) ?
C1 H1 . .92(2) ?
C2 C3 . 1.386(3) ?
C2 H2 . .94(2) ?
C3 C4 . 1.388(3) ?
C3 H3 . .99(3) ?
C4 C5 . 1.388(2) ?
C4 H4 . .96(2) ?
C5 C6 . 1.479(2) yes
C6 C6' . 1.496(3) yes
C6' H6'A . .94(3) ?
C6' H6'B . .93(3) ?
C6' H6'C . .96(3) ?
C7 C8 . 1.496(2) yes
C8 C13 . 1.402(3) ?
C8 C9 . 1.405(3) ?
C9 C10 . 1.400(3) ?
C10 C11 . 1.376(3) ?
C10 H10 . .96(2) ?
C11 C12 . 1.390(3) ?
C11 H11 . .95(3) ?
C12 C13 . 1.382(3) ?
C12 H12 . .94(3) ?
C13 H13 . .95(2) ?