#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012400.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_2012400 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1378 _journal_page_last 1380 _publ_section_title ; A three-dimensional inorganic/organic hybrid vanadium oxide with a pentacoordinate Co(II) complex, [Co(4,4'-bipy)V~2~O~6~] ; loop_ _publ_author_name 'Yang, Lan' 'Naruke, Haruo' 'Yamase, Toshihiro' _chemical_formula_moiety 'C10 H8 Co N2 O6 V2' _chemical_formula_sum 'C10 H8 Co N2 O6 V2' _chemical_formula_iupac '[Co (C10 H8 N2) V2 O6]' _chemical_formula_weight 412.99 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 8.1634(9) _cell_length_b 8.5720(10) _cell_length_c 10.1710(10) _cell_angle_alpha 87.079(5) _cell_angle_beta 75.833(4) _cell_angle_gamma 75.233(6) _cell_volume 667.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 2.055 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co .15624(4) -.33906(5) -.94205(3) .01490(10) Uani d . 1.00 . . Co V1 .23138(5) -.77366(6) -.96987(4) .01610(10) Uani d . 1.00 . . V V2 .37325(5) -.09006(6) -.80229(4) .01500(10) Uani d . 1.00 . . V O1 .2178(2) -.5793(3) -.9527(2) .0230(5) Uani d . 1.00 . . O O2 .2707(2) -.1978(3) -.8703(2) .0219(5) Uani d . 1.00 . . O O3 .3483(3) -.1289(3) -.6422(2) .0261(5) Uani d . 1.00 . . O O4 .2811(2) -.8774(3) -.8225(2) .0219(5) Uani d . 1.00 . . O O5 -.0414(2) -.2058(3) -1.0122(2) .0241(5) Uani d . 1.00 . . O O6 .3953(2) -.8565(3) -1.1148(2) .0227(5) Uani d . 1.00 . . O N1 -.0205(3) -.3466(3) -.7485(2) .0220(6) Uani d . 1.00 . . N N2 .3334(3) -.3351(3) -1.1342(2) .0170(5) Uani d . 1.00 . . N C1 -.0876(4) -.4734(4) -.7077(3) .0285(8) Uani d . 1.00 . . C C2 -.2165(4) -.4741(4) -.5889(3) .0244(7) Uani d . 1.00 . . C C3 -.2807(3) -.3344(4) -.5066(3) .0206(7) Uani d . 1.00 . . C C4 -.2121(4) -.2035(4) -.5482(3) .0254(7) Uani d . 1.00 . . C C5 -.0828(4) -.2136(4) -.6687(3) .0231(7) Uani d . 1.00 . . C C6 .3272(4) -.2039(4) -1.2104(3) .0230(7) Uani d . 1.00 . . C C7 .4490(4) -.1956(4) -1.3333(3) .0238(7) Uani d . 1.00 . . C C8 .4621(3) -.4661(4) -1.1791(3) .0209(7) Uani d . 1.00 . . C C9 .5889(3) -.4702(4) -1.3004(3) .0235(7) Uani d . 1.00 . . C C10 -.4169(3) -.3331(4) -.3789(3) .0198(7) Uani d . 1.00 . . C H1 -.2629 -.5802 -.5582 .0330 Uiso calc . 1.00 . . H H2 -.2516 -.1051 -.4763 .0330 Uiso calc . 1.00 . . H H3 -.0239 -.1138 -.6984 .0330 Uiso calc . 1.00 . . H H4 -.0547 -.5725 -.7778 .0330 Uiso calc . 1.00 . . H H5 .4602 -.5693 -1.1143 .0330 Uiso calc . 1.00 . . H H6 .6811 -.5872 -1.3214 .0330 Uiso calc . 1.00 . . H H7 .4386 -.0808 -1.3831 .0330 Uiso calc . 1.00 . . H H8 .2379 -.0889 -1.1787 .0330 Uiso calc . 1.00 . . 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 Co .0141(2) .0166(3) .0124(2) -.0029(2) -.0006(2) -.0019(2) V1 .0128(2) .0169(3) .0162(2) -.0014(2) -.0008(2) -.0009(2) V2 .0148(2) .0174(3) .0114(2) -.0019(2) -.0020(2) -.0023(2) O1 .0258(9) .0143(8) .0230(10) -.0009(8) .0014(8) -.0019(9) O2 .0197(10) .0250(10) .0240(10) -.0109(8) -.0035(8) -.0053(9) O3 .0390(10) .0230(10) .0127(8) -.0044(9) -.0040(8) .0018(9) O4 .0249(10) .0170(10) .0222(9) .0016(8) -.0097(8) -.0005(8) O5 .0164(9) .0300(10) .0230(10) -.0017(8) -.0035(7) .0026(9) O6 .0172(8) .0240(10) .0241(10) -.0036(8) -.0005(7) -.0078(9) N1 .0178(10) .0320(10) .0139(10) -.0067(9) .0023(7) -.0068(10) N2 .0144(9) .0200(10) .0157(10) -.0087(8) .0038(7) -.0019(8) C1 .0270(10) .031(2) .0240(10) -.0130(10) .0100(10) -.0140(10) C2 .0320(10) .019(2) .0210(10) -.0140(10) .0043(10) .0010(10) C3 .0170(10) .030(2) .0120(10) -.0060(10) .0017(9) -.0020(10) C4 .0220(10) .026(2) .0240(10) -.0070(10) .0046(9) -.0060(10) C5 .0280(10) .0110(10) .0240(10) -.0060(10) .0051(10) .0010(10) C6 .0240(10) .0190(10) .0210(10) .0010(10) -.0024(9) -.0037(10) C7 .0270(10) .021(2) .0210(10) -.0050(10) -.0017(10) -.0010(10) C8 .0180(10) .022(2) .0180(10) -.0050(10) .0048(9) .0040(10) C9 .0140(10) .032(2) .0200(10) -.0050(10) .0041(9) .0000(10) C10 .0150(10) .030(2) .0130(10) -.0050(10) -.0001(8) -.0070(10) 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 Co O1 . . 1.994(3) yes Co O2 . . 1.968(3) yes Co O5 . . 1.990(3) yes Co N1 . . 2.145(3) yes Co N2 . . 2.132(3) yes V1 O1 . . 1.657(3) yes V1 O4 . . 1.783(3) yes V1 O5 . 2_543 1.658(3) yes V1 O6 . . 1.768(3) yes V2 O2 . . 1.666(3) yes V2 O3 . . 1.619(3) yes V2 O4 . 1_565 1.809(3) yes V2 O6 . 2_643 1.819(3) yes N1 C1 . . 1.342(6) no N1 C5 . . 1.347(5) no N2 C6 . . 1.330(6) no N2 C8 . . 1.338(5) no C1 C2 . . 1.396(5) no C1 H4 . . 1.074 no C2 C3 . . 1.406(6) no C2 H1 . . 1.075 no C3 C4 . . 1.382(6) no C3 C10 . . 1.487(5) no C4 C5 . . 1.398(5) no C4 H2 . . 1.076 no C5 H3 . . 1.080 no C6 C7 . . 1.405(6) no C6 H8 . . 1.076 no C7 C10 . 1_654 1.398(5) no C7 H7 . . 1.077 no C8 C9 . . 1.398(5) no C8 H5 . . 1.077 no C9 C10 . 1_654 1.384(6) no C9 H6 . . 1.084 no