#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012418.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_2012418 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i9 _journal_page_last i13 _publ_section_title ; Synchrotron-radiation study of the two-leg spin ladder (VO)~2~P~2~O~7~ at 120 K ; loop_ _publ_author_name 'Geupel, Sandra' 'Pilz, Katrin' 'van Smaalen, Sander' 'B\"ullesfeld, Frank' 'Prokofiev, Andrei' 'Assmus, Wolf' _chemical_name_common 'Vanadyl pyrophosphate' _chemical_formula_moiety '(V O 2+)2, (P2 O7 4-)' _chemical_formula_sum 'O9 P2 V2' _chemical_formula_structural '(V O)2 P2 O7' _chemical_formula_iupac '(V O)2 P2 O7' _chemical_formula_weight 307.82 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 '-x+1/2, y, z+1/2' 4 'x+1/2, -y, z' _cell_length_a 7.7004(4) _cell_length_b 9.5777(5) _cell_length_c 16.5825(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1222.99(11) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 3.344 _diffrn_ambient_temperature 120(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 .20343(11) .00936(7) .67906(5) .0037(2) Uani d . 1 . . V V2 .20820(11) .99768(7) .36924(5) .0029(2) Uani d . 1 . . V V3 .20639(11) .50028(6) .42979(5) .0035(2) Uani d . 1 . . V V4 .20815(11) .50132(6) .11893(5) .0031(2) Uani d . 1 . . V P1 .30947(17) .79399(12) .01948(9) .0035(3) Uani d . 1 . . P P2 .29951(16) .20942(12) .51845(9) .0029(3) Uani d . 1 . . P P3 .29602(17) .70759(11) .27490(8) .0031(3) Uani d . 1 . . P P4 .30314(17) .29872(12) .77388(8) .0028(3) Uani d . 1 . . P O1 .0006(4) .0417(3) .6832(2) .0060(6) Uani d . 1 . . O O2 .0042(7) .9676(3) .3636(2) .0069(6) Uani d . 1 . . O O3 .4989(8) .5125(3) .4331(2) .0061(7) Uani d . 1 . . O O4 .4999(5) .5137(3) .1150(2) .0070(6) Uani d . 1 . . O O5 .5041(4) .3281(2) .7746(2) .0097(5) Uani d . 1 . . O O6 .4952(4) .2136(3) .49010(16) .0057(5) Uani d . 1 . . O O7 .2821(6) .8695(3) .2747(2) .0043(9) Uani d . 1 . . O O8 .2782(7) .1377(3) .7743(2) .0057(9) Uani d . 1 . . O O9 .2463(8) .3657(3) .5257(2) .0048(7) Uani d . 1 . . O O10 .2517(8) .6384(3) .0244(2) .0044(7) Uani d . 1 . . O O11 .3019(4) .8583(3) .1010(2) .0069(8) Uani d . 1 . . O O12 .2926(4) .1392(3) .5986(2) .0052(8) Uani d . 1 . . O O13 .2858(5) .8699(3) .4540(2) .0052(8) Uani d . 1 . . O O14 .1984(4) .1434(3) .4514(2) .0061(8) Uani d . 1 . . O O15 .2310(5) .3601(3) .6981(2) .0071(7) Uani d . 1 . . O O16 .2191(4) .6471(3) .2000(2) .0059(7) Uani d . 1 . . O O17 .2308(6) .3612(4) .8496(2) .0062(7) Uani d . 1 . . O O18 .2228(5) .6521(3) .3514(2) .0070(8) Uani d . 1 . . O 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 .0050(6) .0038(4) .0022(4) -.0001(3) .0000(4) .0003(3) V2 .0032(6) .0032(4) .0023(4) .0001(3) .0002(3) -.0001(3) V3 .0037(6) .0043(4) .0025(5) .0001(3) -.0001(4) .0000(3) V4 .0039(6) .0033(4) .0020(4) -.0003(3) -.0002(3) .0002(3) P1 .0038(8) .0034(5) .0033(7) .0000(4) -.0007(6) .0002(4) P2 .0044(9) .0029(5) .0014(6) -.0007(4) .0000(6) -.0002(4) P3 .0025(8) .0038(5) .0030(7) .0001(4) -.0002(6) -.0004(4) P4 .0030(7) .0030(5) .0025(7) -.0001(4) -.0004(6) .0001(4) O1 .0105(15) .0059(13) .0015(14) -.0013(14) .0005(14) -.0007(13) O2 .0063(15) .0077(13) .0066(16) -.0003(17) -.0017(18) -.0013(13) O3 .0081(16) .0068(15) .0035(16) .0005(12) -.0021(17) -.0027(11) O4 .0076(16) .0077(14) .0057(15) .0005(12) .0003(13) -.0015(12) O5 .0064(12) .0043(11) .0183(14) -.0002(10) -.0002(13) -.0016(14) O6 .0072(14) .0077(13) .0022(13) -.0009(10) -.0002(11) .0004(10) O7 .006(2) .0042(13) .0023(14) .0005(11) -.0026(15) -.0005(12) O8 .008(2) .0038(13) .0056(15) -.0003(12) -.0029(16) -.0007(13) O9 .0065(19) .0042(14) .0036(17) .0022(12) -.0008(13) -.0012(14) O10 .0066(17) .0028(14) .0039(17) -.0013(12) -.0012(13) .0001(14) O11 .009(2) .0048(13) .0065(15) .0010(11) -.0026(13) -.0026(10) O12 .005(2) .0072(14) .0035(14) -.0024(11) -.0012(13) .0016(10) O13 .005(2) .0046(13) .0062(17) -.0011(11) -.0011(14) .0000(11) O14 .007(2) .0046(13) .0070(17) -.0021(11) -.0001(13) -.0015(11) O15 .0109(19) .0058(13) .0044(16) .0011(12) -.0011(14) .0012(11) O16 .004(2) .0056(13) .0076(16) -.0012(11) -.0021(14) -.0015(11) O17 .0098(19) .0058(16) .0031(17) -.0017(12) .0027(14) -.0010(13) O18 .011(2) .0051(15) .0043(18) -.0004(12) .0017(14) .0000(13) 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 O1 . 1.594(3) yes V1 O11 3_545 1.941(3) yes V1 O12 . 1.949(3) yes V1 O7 3_545 2.079(4) yes V1 O8 . 2.083(4) yes V1 O1 4 2.341(3) yes V2 O2 . 1.600(5) yes V2 O14 1_565 1.951(4) yes V2 O13 . 1.957(4) yes V2 O8 3_564 2.071(4) yes V2 O7 . 2.071(4) yes V2 O2 4_575 2.305(5) yes V3 O3 4_465 1.603(6) yes V3 O17 3_554 1.944(4) yes V3 O18 . 1.954(4) yes V3 O9 . 2.070(4) yes V3 O10 3 2.077(4) yes V3 O3 . 2.256(6) yes V4 O4 4_465 1.612(4) yes V4 O16 . 1.940(3) yes V4 O15 3_554 1.942(3) yes V4 O9 3_554 2.050(4) yes V4 O10 . 2.073(4) yes V4 O4 . 2.250(4) yes P1 O11 . 1.487(4) yes P1 O13 3_554 1.499(4) yes P1 O10 . 1.557(4) yes P1 O6 2_664 1.583(3) yes P2 O12 . 1.490(3) yes P2 O14 . 1.498(4) yes P2 O9 . 1.556(3) yes P2 O6 . 1.579(3) yes P3 O18 . 1.487(4) yes P3 O16 . 1.494(3) yes P3 O7 . 1.554(3) yes P3 O5 2_664 1.576(3) yes P4 O15 . 1.495(4) yes P4 O17 . 1.498(4) yes P4 O8 . 1.554(3) yes P4 O5 . 1.573(3) yes