#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006521.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_2006521
loop_
_publ_author_name
'Lawrence C. Nathan'
'Michael E. Silver'
_publ_section_title
;
A Hydrated Schiff Base Derivative of Bis(acetylacetone)ethylenediimine with
2-Pyridinylethyl Side Chains
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1351
_journal_page_last               1354
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C26 H34 N4 O2, 4H2 O1'
_chemical_formula_sum            'C26 H42 N4 O6'
_chemical_formula_weight         506.64
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.63(3)
_cell_angle_beta                 83.13(3)
_cell_angle_gamma                69.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.465(2)
_cell_length_b                   10.505(2)
_cell_length_c                   15.797(3)
_cell_measurement_temperature    293
_cell_volume                     1391.2(5)
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      1.17
_refine_ls_R_factor_obs          .0666
_refine_ls_wR_factor_obs         .1765
_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               2006521
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
O(1) .062(2) .0431(14) .065(2) -.0203(13) .0205(13) -.0188(12)
N(1) .040(2) .044(2) .042(2) -.018(2) .0120(13) -.0125(13)
N(2) .053(2) .053(2) .063(2) -.020(2) -.001(2) -.019(2)
C(1) .042(2) .044(2) .040(2) -.019(2) .011(2) -.010(2)
C(2) .060(2) .046(2) .057(2) -.023(2) .013(2) -.019(2)
C(3) .036(2) .036(2) .041(2) -.013(2) -.001(2) -.008(2)
C(4) .036(2) .039(2) .040(2) -.016(2) .004(2) -.0072(15)
C(5) .039(2) .049(2) .047(2) -.017(2) .007(2) -.008(2)
C(6) .063(3) .073(3) .065(2) -.026(2) .026(2) -.029(2)
C(7) .044(2) .044(2) .042(2) -.020(2) .006(2) -.007(2)
C(8) .050(2) .045(2) .047(2) -.023(2) -.002(2) -.007(2)
C(9) .040(2) .041(2) .038(2) -.016(2) -.005(2) -.004(2)
C(10) .070(3) .055(2) .043(2) -.025(2) .007(2) -.014(2)
C(11) .082(3) .080(3) .058(3) -.043(3) .012(2) .001(2)
C(12) .070(3) .058(3) .094(3) -.042(2) -.017(3) .019(2)
C(13) .077(3) .045(2) .101(3) -.019(2) -.021(3) -.019(2)
O(1') .061(2) .0427(14) .064(2) -.0180(13) .0249(13) -.0179(12)
N(1') .042(2) .034(2) .041(2) -.0159(14) .0143(13) -.0101(12)
N(2') .061(2) .065(2) .050(2) -.033(2) .013(2) -.0182(15)
C(1') .039(2) .045(2) .044(2) -.017(2) .009(2) -.012(2)
C(2') .063(2) .047(2) .046(2) -.022(2) .007(2) -.016(2)
C(3') .036(2) .037(2) .039(2) -.014(2) .000(2) -.005(2)
C(4') .031(2) .040(2) .036(2) -.014(2) .0008(15) -.0025(15)
C(5') .034(2) .045(2) .045(2) -.012(2) .003(2) -.010(2)
C(6') .052(2) .074(3) .059(2) -.020(2) .024(2) -.020(2)
C(7') .038(2) .051(2) .044(2) -.023(2) -.002(2) -.005(2)
C(8') .043(2) .052(2) .046(2) -.020(2) .000(2) -.007(2)
C(9') .039(2) .044(2) .037(2) -.018(2) .003(2) -.003(2)
C(10') .059(3) .052(2) .052(2) -.014(2) .013(2) -.022(2)
C(11') .076(3) .039(2) .093(3) -.019(2) -.006(3) -.024(2)
C(12') .062(3) .053(2) .068(3) -.029(2) .003(2) .002(2)
C(13') .065(3) .066(3) .050(2) -.032(2) .015(2) -.011(2)
O(2) .066(2) .0496(15) .064(2) -.0137(13) .0091(13) -.0103(12)
O(3) .074(2) .095(2) .071(2) -.032(2) .008(2) -.013(2)
O(4) .058(2) .110(2) .085(2) -.032(2) -.004(2) .001(2)
O(5) .058(2) .055(2) .081(2) -.0121(13) -.0008(14) -.0075(13)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
O(1) .2265(3) .5056(2) .70533(15) .0572(7) O
N(1) .3962(3) .4031(3) .5885(2) .0422(8) N
N(2) .3061(3) -.1961(3) .8215(2) .0554(8) N
C(1) .4907(4) .4284(3) .5098(2) .0426(9) C
C(2) .4276(4) .1658(3) .5884(2) .0537(10) C
C(3) .3597(3) .2848(3) .6280(2) .0384(8) C
C(4) .2619(3) .2742(3) .7024(2) .0385(8) C
C(5) .1977(4) .3897(4) .7373(2) .0466(9) C
C(6) .0891(4) .3805(4) .8149(2) .0667(11) C
C(7) .2239(4) .1379(3) .7456(2) .0437(9) C
C(8) .3325(4) .0257(3) .8200(2) .0471(9) C
C(9) .2787(3) -.0986(3) .8648(2) .0406(8) C
C(10) .1971(4) -.1091(4) .9434(2) .0556(10) C
C(11) .1409(5) -.2187(5) .9787(3) .0759(13) C
C(12) .1643(5) -.3163(4) .9364(3) .0777(14) C
C(13) .2473(5) -.3026(4) .8577(3) .0736(12) C
O(1') .2787(3) .4949(2) .29600(15) .0577(7) O
N(1') .1047(3) .5985(3) .4119(2) .0398(7) N
N(2') .3143(3) 1.0821(3) .0602(2) .0560(8) N
C(1') .0087(3) .5721(3) .4905(2) .0428(9) C
C(2') .0681(4) .8367(3) .4110(2) .0511(9) C
C(3') .1381(3) .7169(3) .3722(2) .0381(8) C
C(4') .2364(3) .7291(3) .2987(2) .0373(8) C
C(5') .3029(4) .6137(3) .2636(2) .0430(9) C
C(6') .4093(4) .6249(4) .1845(2) .0643(11) C
C(7') .2749(3) .8655(3) .2560(2) .0444(9) C
C(8') .1667(4) .9783(3) .1818(2) .0479(9) C
C(9') .2272(3) 1.0982(3) .1325(2) .0415(9) C
C(10') .2040(4) 1.2116(4) .1625(2) .0553(10) C
C(11') .2729(5) 1.3132(4) .1171(3) .0676(11) C
C(12') .3609(4) 1.2972(4) .0437(3) .0639(11) C
C(13') .3783(4) 1.1823(4) .0188(2) .0608(11) C
O(2) .4772(3) .2211(2) .32345(15) .0642(8) O
O(3) .7260(3) .1160(3) .4349(2) .0834(9) O
O(4) .2343(3) .1281(3) .4204(2) .0907(10) O
O(5) .0411(3) .7895(2) .6589(2) .0703(8) O
H(N1) .357(4) .467(4) .608(2) .063 H
H(N1') .144(4) .524(3) .391(2) .060 H
H(1A) .4450(4) .4258(3) .4589(2) .051 H
H(1B) .5883(4) .3546(3) .5202(2) .051 H
H(2A) .4907(4) .1938(3) .5384(2) .081 H
H(2B) .3490(4) .1444(3) .5685(2) .081 H
H(2C) .4867(4) .0826(3) .6330(2) .081 H
H(6A) .0574(4) .4680(4) .8294(2) .100 H
H(6B) .1374(4) .3027(4) .8659(2) .100 H
H(6C) .0031(4) .3650(4) .7988(2) .100 H
H(7A) .2232(4) .0961(3) .6994(2) .052 H
H(7B) .1232(4) .1617(3) .7707(2) .052 H
H(8A) .4317(4) -.0067(3) .7944(2) .057 H
H(8B) .3408(4) .0686(3) .8642(2) .057 H
H(10) .1803(4) -.0411(4) .9723(2) .067 H
H(11) .0864(5) -.2264(5) 1.0322(3) .091 H
H(12) .1255(5) -.3912(4) .9596(3) .093 H
H(13) .2632(5) -.3699(4) .8283(3) .088 H
H(1A') -.0891(3) .6455(3) .4797(2) .051 H
H(1B') .0532(3) .5748(3) .5418(2) .051 H
H(2A') .0044(4) .8087(3) .4607(2) .077 H
H(2B') .0092(4) .9192(3) .3659(2) .077 H
H(2C') .1457(4) .8590(3) .4313(2) .077 H
H(6A') .4427(4) .5370(4) .1703(2) .096 H
H(6B') .4945(4) .6432(4) .1991(2) .096 H
H(6C') .3584(4) .7016(4) .1337(2) .096 H
H(7A') .3757(3) .8418(3) .2310(2) .053 H
H(7B') .2756(3) .9067(3) .3025(2) .053 H
H(8A') .1523(4) .9342(3) .1398(2) .057 H
H(8B') .0697(4) 1.0160(3) .2081(2) .057 H
H(10') .1432(4) 1.2208(4) .2124(2) .066 H
H(11') .2592(5) 1.3911(4) .1366(3) .081 H
H(12') .4073(4) 1.3641(4) .0118(3) .077 H
H(13') .4393(4) 1.1715(4) -.0308(2) .073 H
H(O2A) .4284(3) .3098(2) .30998(15) .096 H
H(O2B) .5292(3) .2213(2) .27569(15) .096 H
H(O3A) .7236(3) .0424(3) .4781(2) .125 H
H(O3B) .7683(3) .0850(3) .3918(2) .125 H
H(O4A) .1585(3) .1563(3) .3869(2) .136 H
H(O4B) .3054(3) .1518(3) .3882(2) .136 H
H(O5A) .0707(3) .6995(2) .6835(2) .105 H
H(O5B) .1125(3) .8161(2) .6292(2) .105 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(5) 1.265(4) yes
N(1) C(3) 1.335(4) yes
N(1) C(1) 1.448(3) yes
N(2) C(13) 1.348(4) yes
N(2) C(9) 1.350(4) yes
C(1) C(1a) 1.499(5) yes
C(2) C(3) 1.495(4) yes
C(3) C(4) 1.405(4) yes
C(4) C(5) 1.415(4) yes
C(4) C(7) 1.514(4) yes
C(5) C(6) 1.502(4) yes
C(7) C(8) 1.537(4) yes
C(8) C(9) 1.492(4) yes
C(9) C(10) 1.374(4) yes
C(10) C(11) 1.358(5) yes
C(11) C(12) 1.345(5) yes
C(12) C(13) 1.382(5) yes
N(1) H(N1) .78(7) yes
O(1') C(5') 1.272(4) yes
N(1') C(3') 1.322(4) yes
N(1') C(1') 1.455(3) yes
N(2') C(13') 1.338(4) yes
N(2') C(9') 1.349(4) yes
C(1') C(1'a) 1.506(5) yes
C(2') C(3') 1.496(4) yes
C(3') C(4') 1.398(4) yes
C(4') C(5') 1.418(4) yes
C(4') C(7') 1.516(4) yes
C(5') C(6') 1.508(4) yes
C(7') C(8') 1.535(4) yes
C(8') C(9') 1.503(4) yes
C(9') C(10') 1.364(4) yes
C(10') C(11') 1.392(5) yes
C(11') C(12') 1.368(5) yes
C(12') C(13') 1.342(5) yes
N(1') H(N1') .89(7) yes
C(1) H(1A) .970 no
C(1) H(1B) .970 no
C(2) H(2A) .960 no
C(2) H(2B) .960 no
C(2) H(2C) .960 no
C(6) H(6A) .960 no
C(6) H(6B) .960 no
C(6) H(6C) .960 no
C(7) H(7A) .970 no
C(7) H(7B) .970 no
C(8) H(8A) .970 no
C(8) H(8B) .970 no
C(10) H(10) .930 no
C(11) H(11) .930 no
C(12) H(12) .930 no
C(13) H(13) .930 no
C(1') H(1A') .970 no
C(1') H(1B') .970 no
C(2') H(2A') .960 no
C(2') H(2B') .960 no
C(2') H(2C') .960 no
C(6') H(6A') .960 no
C(6') H(6B') .960 no
C(6') H(6C') .960 no
C(7') H(7A') .970 no
C(7') H(7B') .970 no
C(8') H(8A') .970 no
C(8') H(8B') .970 no
C(10') H(10') .930 no
C(11') H(11') .930 no
C(12') H(12') .930 no
C(13') H(13') .930 no
O(2) H(O2A) .850 no
O(2) H(O2B) .850 no
O(3) H(O3A) .850 no
O(3) H(O3B) .850 no
O(4) H(O4A) .850 no
O(4) H(O4B) .850 no
O(5) H(O5A) .850 no
O(5) H(O5B) .850 no