#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006521.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 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1351 _journal_page_last 1354 _publ_section_title ; A Hydrated Schiff Base Derivative of Bis(acetylacetone)ethylenediimine with 2-Pyridinylethyl Side Chains ; loop_ _publ_author_name "Lawrence C. Nathan" "Michael E. Silver" _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_length_a 9.465(2) _cell_length_b 10.505(2) _cell_length_c 15.797(3) _cell_angle_alpha 70.63(3) _cell_angle_beta 83.13(3) _cell_angle_gamma 69.87(3) _cell_volume 1391.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_meas 1.17 _refine_ls_R_factor_obs .0666 _refine_ls_wR_factor_obs .1765 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_ _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_ _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 _cod_database_code 2006521