#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011814.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_2011814 _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 V1' _chemical_formula_iupac '[V O (C16 H14 N2 O2) (H2O)] , N O3' _chemical_formula_weight 413.28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,+y,1/2-z' '-x,-y,-z' '+x,-y,1/2+z' '1/2+x,1/2+y,+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' _cell_length_a 16.413(2) _cell_length_b 8.1634(8) _cell_length_c 25.628(3) _cell_angle_alpha 90 _cell_angle_beta 96.619(2) _cell_angle_gamma 90 _cell_volume 3411.1(6) _cell_formula_units_Z 8 _cell_measurement_temperature 120 _exptl_crystal_density_diffrn 1.609 _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 .70238(4) .20354(8) .14587(3) .0163(3) Uij V O1 .72450(10) .4190(3) .16230(10) .0190(10) Uij O O2 .7920(2) .0862(3) .17020(10) .022(2) Uij O O3 .6407(2) .1654(3) .18770(10) .0210(10) Uij O O4 .7752(2) .2674(3) .08040(10) .022(2) Uij O O5 .7142(2) .5151(3) .01020(10) .027(2) Uij O O6 .5994(2) .6487(3) .00300(10) .031(2) Uij O O7 .6124(2) .4360(3) -.04590(10) .024(2) Uij O N1 .6079(2) .2906(4) .09290(10) .017(2) Uij N N2 .6707(2) .0000(3) .09840(10) .016(2) Uij N N3 .6419(2) .5339(4) -.01080(10) .020(2) Uij N C1 .6694(2) .5335(4) .17160(10) .016(2) Uij C C2 .6924(2) .6554(4) .20880(10) .020(2) Uij C C3 .6375(2) .7748(4) .21780(10) .022(2) Uij C C4 .5600(2) .7823(5) .18980(10) .024(2) Uij C C5 .5376(2) .6658(4) .15190(10) .019(2) Uij C C6 .5919(2) .5389(4) .14250(10) .017(2) Uij C C7 .5677(2) .4228(4) .10040(10) .018(2) Uij C C8 .5802(2) .1849(5) .04780(10) .021(2) Uij C C9 .5899(2) .0122(5) .06730(10) .023(2) Uij C C10 .7154(2) -.1270(4) .09190(10) .019(2) Uij C C11 .7933(2) -.1611(4) .12110(10) .016(2) Uij C C12 .8329(2) -.3081(5) .11230(10) .023(2) Uij C C13 .9043(3) -.3507(5) .1425(2) .027(2) Uij C C14 .9386(2) -.2473(5) .1821(2) .026(2) Uij C C15 .9005(2) -.1006(5) .19140(10) .020(2) Uij C C16 .8291(2) -.0565(4) .16090(10) .017(2) Uij C HO4a .7556 .3408 .0551 .030 Uiso H HO4b .8033 .2101 .0575 .030 Uiso H H2 .7457 .6551 .2277 .024 Uiso H H3 .6528 .8551 .2439 .026 Uiso H H4 .5228 .8667 .1966 .029 Uiso H H5 .4851 .6713 .1321 .023 Uiso H H7 .5196 .4455 .0773 .021 Uiso H H8a .6129 .2027 .0201 .025 Uiso H H8b .5244 .2067 .0357 .025 Uiso H H9a .5479 -.0132 .0887 .027 Uiso H H9b .5868 -.0615 .0385 .027 Uiso H H10 .6951 -.2037 .0657 .023 Uiso H H12 .8101 -.3794 .0852 .028 Uiso H H13 .9305 -.4514 .1362 .033 Uiso H H14 .9881 -.2772 .2028 .031 Uiso H H15 .9235 -.0304 .2188 .024 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 .0179(3) .0118(3) .0182(3) .0033(3) -.0027(3) -.0012(3) O1 .0170(10) .0120(10) .0250(10) .0010(10) -.0020(10) -.0050(10) O2 .022(2) .0170(10) .025(2) .0070(10) -.0070(10) -.0040(10) O3 .024(2) .0170(10) .0200(10) .0030(10) .0010(10) .0000(10) O4 .030(2) .0150(10) .0230(10) .0060(10) .0070(10) .0000(10) O5 .023(2) .029(2) .026(2) .0040(10) -.0060(10) .0000(10) O6 .036(2) .021(2) .037(2) .0160(10) .0010(10) -.0110(10) O7 .024(2) .0200(10) .026(2) .0030(10) -.0020(10) -.0050(10) N1 .020(2) .014(2) .016(2) -.0010(10) .0000(10) .0000(10) N2 .018(2) .013(2) .017(2) .0010(10) -.0020(10) -.0010(10) N3 .025(2) .018(2) .017(2) .001(2) .0020(10) .0040(10) C1 .021(2) .010(2) .019(2) .001(2) .007(2) .004(2) C2 .024(2) .017(2) .018(2) -.001(2) -.001(2) .001(2) C3 .033(2) .011(2) .021(2) -.002(2) .006(2) -.002(2) C4 .035(2) .014(2) .025(2) .008(2) .009(2) .004(2) C5 .019(2) .013(2) .025(2) .003(2) .003(2) .004(2) C6 .022(2) .009(2) .019(2) .001(2) .004(2) .001(2) C7 .015(2) .018(2) .019(2) -.001(2) -.001(2) .004(2) C8 .026(2) .018(2) .017(2) .004(2) -.006(2) -.003(2) C9 .022(2) .019(2) .025(2) .003(2) -.004(2) -.004(2) C10 .025(2) .015(2) .018(2) .004(2) .003(2) .003(2) C11 .015(2) .014(2) .019(2) .0000(10) .005(2) .004(2) C12 .025(2) .016(2) .027(2) .001(2) .001(2) -.002(2) C13 .026(2) .019(2) .037(3) .011(2) .005(2) .002(2) C14 .021(2) .022(2) .034(2) .009(2) .003(2) .006(2) C15 .018(2) .023(2) .020(2) -.001(2) .001(2) .002(2) C16 .019(2) .013(2) .020(2) .002(2) .006(2) .004(2) 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 . . 1.835(3) yes V O2 . . 1.805(3) yes V O3 . . 1.588(3) yes V O4 . . 2.230(3) yes V N1 . . 2.066(3) yes V N2 . . 2.089(3) yes O1 C1 . . 1.341(4) no O2 C16 . . 1.349(4) no O5 N3 . . 1.254(4) no O6 N3 . . 1.243(4) no O7 N3 . . 1.258(4) no N1 C7 . . 1.291(5) no N1 C8 . . 1.471(4) no N2 C10 . . 1.292(4) no N2 C9 . . 1.470(5) no C1 C2 . . 1.400(5) no C1 C6 . . 1.401(5) no C2 C3 . . 1.363(5) no C3 C4 . . 1.389(5) no C4 C5 . . 1.378(5) no C5 C6 . . 1.405(5) no C6 C7 . . 1.455(5) no C8 C9 . . 1.498(5) no C10 C11 . . 1.432(5) no C11 C12 . . 1.395(5) no C11 C16 . . 1.406(5) no C12 C13 . . 1.373(5) no C13 C14 . . 1.388(6) no C14 C15 . . 1.385(5) no C15 C16 . . 1.379(5) no O4 HO4a . . .914 no O4 HO4b . . .915 no C2 H2 . . .950 no C3 H3 . . .950 no C4 H4 . . .950 no C5 H5 . . .950 no C7 H7 . . .950 no C8 H8b . . .950 no C8 H8a . . .950 no C9 H9b . . .950 no C9 H9a . . .950 no C10 H10 . . .950 no C12 H12 . . .950 no C13 H13 . . .950 no C14 H14 . . .950 no C15 H15 . . .950 no