#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011813.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_2011813 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 257 _journal_page_last 259 _publ_section_title ; Two polymorphs of aqua[N,N'-ethylene-bis(salicylideneaminato-N,O)]oxovanadium(V) nitrate ; loop_ _publ_author_name 'Hazell, Alan' 'Lund, Puk' 'Saugbjerg, Annemette' _chemical_formula_moiety 'C16 H16 N2 O4 V , N O3' _chemical_formula_sum 'C16 H16 N3 O7 V' _[local]_cod_chemical_formula_sum_orig 'C16 H16 N3 O7 V1' _chemical_formula_iupac '[V O (C16 H14 N2 O2) (H2O)] , N O3' _chemical_formula_weight 413.28 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,-y,-z' _cell_length_a 8.663(2) _cell_length_b 8.956(2) _cell_length_c 13.293(3) _cell_angle_alpha 73.029(3) _cell_angle_beta 83.852(4) _cell_angle_gamma 61.662(3) _cell_volume 867.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120 _exptl_crystal_density_diffrn 1.582 _diffrn_ambient_temperature 120 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_type_symbol V .36830(4) .30276(4) .21034(2) .0165(2) Uij V O1 .3522(2) .1617(2) .14150(10) .0235(9) Uij O O2 .5850(2) .2938(2) .18590(10) .0200(9) Uij O O3 .2470(2) .4954(2) .13670(10) .0241(9) Uij O O4 .5271(2) .0478(2) .33320(10) .0227(9) Uij O O5 .5994(2) .1776(2) .55470(10) .0264(10) Uij O O6 .7903(2) .2631(2) .48270(10) .0346(12) Uij O O7 .7816(2) .0478(2) .44400(10) .0329(11) Uij O N1 .1604(2) .2805(2) .29950(10) .0190(10) Uij N N2 .3586(2) .4078(2) .33380(10) .0171(10) Uij N N3 .7249(2) .1628(2) .49400(10) .0205(10) Uij N C1 .2618(2) .0723(2) .14660(10) .0179(11) Uij C C2 .2916(2) -.0217(2) .07240(10) .0205(12) Uij C C3 .2012(2) -.1169(2) .07840(10) .0249(13) Uij C C4 .0813(3) -.1199(2) .1567(2) .0286(14) Uij C C5 .0482(2) -.0243(2) .2287(2) .0253(13) Uij C C6 .1384(2) .0734(2) .22430(10) .0190(11) Uij C C7 .0915(2) .1812(2) .29660(10) .0198(12) Uij C C8 .0885(2) .3925(2) .37310(10) .0237(13) Uij C C9 .2454(2) .3836(2) .42110(10) .0213(12) Uij C C10 .4340(2) .5033(2) .33170(10) .0174(11) Uij C C11 .5546(2) .5277(2) .25280(10) .0168(11) Uij C C12 .6081(2) .6554(2) .24950(10) .0196(12) Uij C C13 .7261(2) .6808(2) .17710(10) .0224(12) Uij C C14 .7979(2) .5750(2) .10780(10) .0226(12) Uij C C15 .7517(2) .4446(2) .11080(10) .0208(12) Uij C C16 .6282(2) .4219(2) .18190(10) .0170(11) Uij C HO4a .608(3) .044(3) .372(2) .032(6) Uiso H HO4b .490(4) -.010(3) .372(2) .055(8) Uiso H H2 .3728 -.0201 .0186 .0245 Uiso H H3 .2215 -.1810 .0285 .0299 Uiso H H4 .0221 -.1875 .1606 .0343 Uiso H H5 -.0354 -.0246 .2812 .0304 Uiso H H7 .0038 .1787 .3455 .0238 Uiso H H8a .0266 .3486 .4265 .0284 Uiso H H8b .0118 .5107 .3361 .0284 Uiso H H9a .2074 .4747 .4549 .0255 Uiso H H9b .3074 .2723 .4708 .0255 Uiso H H10 .4084 .5612 .3855 .0209 Uiso H H12 .5621 .7250 .2978 .0235 Uiso H H13 .7583 .7696 .1743 .0269 Uiso H H14 .8794 .5923 .0581 .0271 Uiso H H15 .8037 .3714 .0647 .0250 Uiso 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 V .0199(2) .0205(2) .01650(10) -.01440(10) .00410(10) -.00790(10) O1 .0295(7) .0323(7) .0249(6) -.0245(6) .0097(5) -.0157(5) O2 .0233(7) .0221(6) .0231(6) -.0164(5) .0065(5) -.0098(5) O3 .0298(7) .0255(7) .0200(6) -.0148(6) -.0003(5) -.0066(5) O4 .0258(7) .0217(7) .0263(7) -.0164(6) .0026(6) -.0053(5) O5 .0274(7) .0313(7) .0276(7) -.0208(6) .0118(6) -.0093(6) O6 .0347(8) .0397(8) .0463(9) -.0301(7) .0136(7) -.0170(7) O7 .0281(8) .0387(8) .0393(8) -.0144(7) .0051(6) -.0245(7) N1 .0180(7) .0221(7) .0207(7) -.0109(6) .0023(6) -.0090(6) N2 .0171(7) .0207(7) .0165(7) -.0113(6) .0024(5) -.0055(5) N3 .0207(8) .0240(8) .0194(7) -.0129(6) .0004(6) -.0048(6) C1 .0198(9) .0175(8) .0199(8) -.0118(7) -.0031(7) -.0030(6) C2 .0211(9) .0214(8) .0223(8) -.0121(7) -.0004(7) -.0064(7) C3 .0266(10) .0227(9) .0316(10) -.0137(8) -.0015(8) -.0113(8) C4 .0256(10) .0271(10) .0445(12) -.0189(8) .0027(8) -.0144(9) C5 .0210(9) .0247(9) .0361(10) -.0153(8) .0053(8) -.0098(8) C6 .0171(8) .0175(8) .0244(9) -.0095(7) -.0013(7) -.0052(7) C7 .0169(9) .0224(8) .0228(8) -.0114(7) .0014(7) -.0062(7) C8 .0212(9) .0305(10) .0279(9) -.0153(8) .0082(7) -.0167(8) C9 .0246(9) .0287(9) .0193(8) -.0182(8) .0068(7) -.0107(7) C10 .0183(8) .0182(8) .0186(8) -.0097(7) -.0003(6) -.0066(6) C11 .0167(8) .0177(8) .0183(8) -.0100(7) -.0005(6) -.0042(6) C12 .0205(9) .0203(8) .0222(8) -.0119(7) -.0009(7) -.0069(7) C13 .0234(9) .0224(9) .0262(9) -.0157(8) -.0021(7) -.0032(7) C14 .0219(9) .0286(9) .0218(9) -.0176(8) .0026(7) -.0036(7) C15 .0219(9) .0245(9) .0198(8) -.0139(8) .0026(7) -.0066(7) C16 .0181(8) .0175(8) .0186(8) -.0116(7) -.0006(6) -.0031(6) 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 V O1 . . 1.823(2) yes V O2 . . 1.838(2) yes V O3 . . 1.598(2) yes V O4 . . 2.257(2) yes V N1 . . 2.106(2) yes V N2 . . 2.093(2) yes O1 C1 . . 1.345(2) no O2 C16 . . 1.352(2) no O5 N3 . . 1.260(2) no O6 N3 . . 1.240(2) no O7 N3 . . 1.263(2) no N1 C7 . . 1.295(2) no N1 C8 . . 1.483(2) no N2 C10 . . 1.293(2) no N2 C9 . . 1.472(2) no C1 C6 . . 1.404(2) no C1 C2 . . 1.404(2) no C2 C3 . . 1.388(2) no C3 C4 . . 1.393(3) no C4 C5 . . 1.385(3) no C5 C6 . . 1.410(2) no C6 C7 . . 1.451(2) no C8 C9 . . 1.521(3) no C10 C11 . . 1.445(2) no C11 C12 . . 1.412(2) no C11 C16 . . 1.418(2) no C12 C13 . . 1.380(3) no C13 C14 . . 1.400(3) no C14 C15 . . 1.393(2) no C15 C16 . . 1.399(2) no O4 HO4b . . .78(3) no O4 HO4a . . .89(2) no C2 H2 . . .950 no C3 H3 . . .950 no C4 H4 . . .950 no C5 H5 . . .950 no C7 H7 . . .950 no C8 H8a . . .950 no C8 H8b . . .950 no C9 H9a . . .950 no C9 H9b . . .950 no C10 H10 . . .950 no C12 H12 . . .950 no C13 H13 . . .950 no C14 H14 . . .950 no C15 H15 . . .950 no _cod_database_code 2011813