#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011083.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_2011083 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 740 _journal_page_last 741 _publ_section_title ; (NH~4~)~4~Na~2~(V~10~O~28~)^.^10H~2~O ; loop_ _publ_author_name 'Fratzky, Dietmar' 'Schneider, Matthias' 'Rabe, Stefan' 'Meisel, Manfred' _chemical_name_common ; Tetraammonium disodium decavanadate 10-hydrate ; _chemical_formula_moiety '4N H4 1+, Na2 H20 O10 2+, V10 O28 6-' _chemical_formula_sum 'H36 N4 Na2 O38 V10' _chemical_formula_iupac '(N H4)4 [Na2 (H2 O)10] [V10 O28]' _chemical_formula_weight 1255.71 _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 8.501(2) _cell_length_b 10.426(2) _cell_length_c 11.282(2) _cell_angle_alpha 68.46(3) _cell_angle_beta 87.30(3) _cell_angle_gamma 67.14(3) _cell_volume 851.7(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.448 _diffrn_ambient_temperature 293(2) 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 V1 .03006(4) .29101(4) .23781(3) .01885(9) Uani d . 1 . . V V2 .19030(4) .00256(3) .48069(3) .01351(8) Uani d . 1 . . V V3 -.02605(4) .00443(3) .26033(3) .01707(9) Uani d . 1 . . V V4 .12336(4) -.28293(3) .50328(3) .01748(9) Uani d . 1 . . V V5 .32808(4) -.28412(4) .72318(3) .01970(9) Uani d . 1 . . V Na .56828(12) -.16738(10) .12645(9) .0318(2) Uani d . 1 . . Na O1 .23957(17) .13239(15) .35981(13) .0186(3) Uani d . 1 . . O O2 -.06686(15) .12408(14) .39460(12) .0153(2) Uani d . 1 . . O O3 .06164(18) .14112(15) .17219(13) .0194(3) Uani d . 1 . . O O4 -.01624(18) .36875(15) .36709(13) .0198(3) Uani d . 1 . . O O5 .1116(2) .39637(18) .13910(15) .0287(3) Uani d . 1 . . O O6 .20098(18) -.38051(15) .82265(13) .0212(3) Uani d . 1 . . O O7 .37517(17) -.12154(15) .57503(13) .0194(3) Uani d . 1 . . O O8 .10344(16) .12031(14) .58412(12) .0159(2) Uani d . 1 . . O O9 .18432(16) -.11584(14) .38562(12) .0162(2) Uani d . 1 . . O O10 .0084(2) -.09796(17) .17518(14) .0253(3) Uani d . 1 . . O O11 .24871(17) -.13473(15) .79406(13) .0196(3) Uani d . 1 . . O O12 .1573(2) -.38177(16) .41571(15) .0260(3) Uani d . 1 . . O O13 .32924(17) -.36407(15) .59950(13) .0208(3) Uani d . 1 . . O O14 .52129(19) -.38231(18) .79143(16) .0293(3) Uani d . 1 . . O O15 .2915(2) .0139(2) .01415(18) .0338(4) Uani d . 1 . . O O16 .5203(3) -.0084(3) .2382(2) .0457(5) Uani d . 1 . . O O17 .4685(3) -.3182(3) .2952(2) .0464(5) Uani d . 1 . . O O18 -.1556(3) .6827(2) .2455(2) .0461(5) Uani d . 1 . . O O19 .4306(3) .3289(2) -.02683(19) .0427(5) Uani d . 1 . . O N1 .3218(3) -.7085(3) .5108(2) .0299(4) Uani d . 1 . . N N2 -.2163(4) .3213(3) -.0696(2) .0407(5) Uani d . 1 . . N H1 -.116(5) .592(5) .284(4) .064(11) Uiso d . 1 . . H H2 -.089(5) .700(5) .263(4) .056(12) Uiso d . 1 . . H H3 .336(5) .428(5) -.078(4) .062(11) Uiso d . 1 . . H H4 -.165(5) .274(4) -.110(3) .045(9) Uiso d . 1 . . H H5 .413(7) .290(6) .039(5) .094(18) Uiso d . 1 . . H H6 .438(5) .030(4) .269(3) .038(8) Uiso d . 1 . . H H7 .378(5) -.277(4) .315(3) .047(10) Uiso d . 1 . . H H8 .582(6) .015(5) .238(4) .068(14) Uiso d . 1 . . H H9 .261(9) -.752(8) .552(6) .14(3) Uiso d . 1 . . H H10 .497(6) -.401(5) .323(4) .071(14) Uiso d . 1 . . H H11 -.310(9) .298(7) -.051(6) .13(2) Uiso d . 1 . . H H12 .397(6) -.748(5) .485(4) .063(12) Uiso d . 1 . . H H13 .235(6) .031(5) .070(5) .077(14) Uiso d . 1 . . H H14 -.227(8) .404(7) -.106(6) .11(2) Uiso d . 1 . . H H15 .270(7) -.635(7) .483(5) .091(18) Uiso d . 1 . . H H16 .393(10) -.692(9) .559(7) .16(3) Uiso d . 1 . . H H17 .229(6) .018(5) -.028(5) .076(15) Uiso d . 1 . . H H18 -.159(7) .293(6) -.009(5) .090(17) Uiso d . 1 . . 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 V1 .01847(16) .01622(15) .02018(15) -.00716(12) .00159(11) -.00478(11) V2 .01055(14) .01234(14) .01739(15) -.00355(11) .00123(10) -.00643(11) V3 .01947(16) .01553(15) .01686(15) -.00556(12) .00084(11) -.00822(11) V4 .01895(16) .01236(14) .02031(16) -.00352(11) .00098(11) -.00810(11) V5 .01465(15) .01667(15) .02257(16) -.00286(11) -.00286(11) -.00488(12) Na .0331(5) .0277(4) .0359(5) -.0124(4) .0030(4) -.0129(4) O1 .0162(6) .0183(6) .0216(6) -.0077(5) .0028(5) -.0070(5) O2 .0139(6) .0136(5) .0180(5) -.0046(4) .0008(4) -.0064(4) O3 .0215(6) .0190(6) .0188(6) -.0082(5) .0041(5) -.0084(5) O4 .0218(6) .0150(6) .0228(6) -.0074(5) .0016(5) -.0073(5) O5 .0317(8) .0260(7) .0282(7) -.0158(6) .0062(6) -.0057(6) O6 .0203(6) .0171(6) .0219(6) -.0056(5) -.0015(5) -.0045(5) O7 .0135(6) .0186(6) .0242(6) -.0042(5) .0006(5) -.0085(5) O8 .0148(5) .0144(5) .0191(6) -.0048(4) .0004(4) -.0080(5) O9 .0147(6) .0155(6) .0194(6) -.0044(5) .0033(4) -.0095(5) O10 .0305(7) .0269(7) .0246(7) -.0113(6) .0047(6) -.0165(6) O11 .0182(6) .0189(6) .0205(6) -.0054(5) -.0024(5) -.0077(5) O12 .0290(7) .0203(7) .0315(7) -.0064(6) .0029(6) -.0165(6) O13 .0165(6) .0154(6) .0262(6) -.0008(5) -.0002(5) -.0089(5) O14 .0182(6) .0253(7) .0355(8) -.0010(6) -.0081(6) -.0088(6) O15 .0278(8) .0423(10) .0300(8) -.0112(7) .0039(7) -.0153(7) O16 .0365(10) .0589(13) .0742(15) -.0281(10) .0260(10) -.0526(12) O17 .0448(11) .0332(10) .0573(13) -.0147(9) .0267(10) -.0164(9) O18 .0410(11) .0226(8) .0674(14) -.0096(8) -.0162(10) -.0100(9) O19 .0513(12) .0353(10) .0308(9) -.0049(8) -.0034(8) -.0132(7) N1 .0264(9) .0267(9) .0403(11) -.0083(8) .0054(8) -.0193(8) N2 .0484(14) .0296(11) .0324(11) .0003(10) -.0031(10) -.0152(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag V1 O5 . 1.5963(16) ? V1 O6 2_556 1.8516(16) ? V1 O4 . 1.8722(15) ? V1 O3 . 1.8887(14) ? V1 O1 . 2.0181(18) ? V1 O2 . 2.3564(15) ? V1 V5 2_556 3.0803(9) ? V1 V2 . 3.0864(17) ? V2 O7 . 1.6862(16) ? V2 O1 . 1.7025(15) ? V2 O8 . 1.9184(14) ? V2 O9 . 1.9243(14) ? V2 O2 2_556 2.0971(15) ? V2 O2 . 2.1147(16) ? V2 V5 . 3.0607(16) ? V3 O10 . 1.6223(15) ? V3 O3 . 1.8139(15) ? V3 O11 2_556 1.8178(16) ? V3 O9 . 1.9908(17) ? V3 O8 2_556 2.0209(15) ? V3 O2 . 2.2301(13) ? V3 V4 . 3.0730(17) ? V3 V5 2_556 3.1091(13) ? V4 O12 . 1.6158(15) ? V4 O13 . 1.8199(16) ? V4 O4 2_556 1.8208(15) ? V4 O8 2_556 1.9939(17) ? V4 O9 . 2.0010(15) ? V4 O2 2_556 2.2432(13) ? V4 V5 . 3.0905(10) ? V5 O14 . 1.6039(16) ? V5 O6 . 1.8271(16) ? V5 O13 . 1.8677(15) ? V5 O11 . 1.8889(15) ? V5 O7 . 2.0521(16) ? V5 O2 2_556 2.2917(18) ? V5 V1 2_556 3.0803(9) ? V5 V3 2_556 3.1091(13) ? Na O16 . 2.338(2) ? Na O19 2_655 2.340(2) ? Na O17 . 2.346(2) ? Na O18 1_645 2.379(3) ? Na O15 . 2.404(3) ? Na O15 2_655 2.436(2) ? Na Na 2_655 3.394(3) ? Na H8 . 2.67(4) ? O2 V2 2_556 2.0971(15) ? O2 V4 2_556 2.2432(13) ? O2 V5 2_556 2.2917(18) ? O4 V4 2_556 1.8208(15) ? O6 V1 2_556 1.8516(16) ? O8 V4 2_556 1.9939(17) ? O8 V3 2_556 2.0209(15) ? O11 V3 2_556 1.8178(16) ? O15 Na 2_655 2.436(2) ? O15 H13 . .80(5) ? O15 H17 . .71(5) ? O16 H6 . .80(4) ? O16 H8 . .66(4) ? O17 H7 . .79(4) ? O17 H10 . .74(5) ? O18 Na 1_465 2.379(3) ? O18 H1 . .82(4) ? O18 H2 . .71(4) ? O19 Na 2_655 2.340(2) ? O19 H3 . 1.01(4) ? O19 H5 . .74(5) ? N1 H9 . .83(7) ? N1 H12 . .73(5) ? N1 H15 . .67(6) ? N1 H16 . .93(8) ? N2 H4 . .79(4) ? N2 H11 . .92(7) ? N2 H14 . .78(6) ? N2 H18 . .75(6) ? _cod_database_code 2011083