#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013257.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_2013257
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i50
_journal_page_last  i52
_publ_section_title
;
A new aquahydroxylcopper(II) oxovanadium(IV) vanadate,
Cu(H~2~O)(OH)VO(VO~4~)
;
loop_
_publ_author_name
  'Trombe, Jean-Christian'
  'Rozier, Patrick'
  'Galy, Jean'
_chemical_formula_moiety  'Cu1 H3 O7 V2'
_chemical_formula_sum            'Cu H3 O7 V2'
_[local]_cod_chemical_formula_sum_orig 'Cu1 H3 O7 V2'
_chemical_formula_iupac  'Cu (H2 O)(O H) V O (V O4)'
_chemical_formula_weight  280.45
_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  5.1290(7)
_cell_length_b  5.3070(10)
_cell_length_c  10.3590(14)
_cell_angle_alpha  99.902(14)
_cell_angle_beta  101.139(14)
_cell_angle_gamma  101.495(13)
_cell_volume  264.53(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.521
_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
  Cu1 0.5000 0.5000 0.0000 0.0171(3) Uani d S 1 . . Cu
  Cu2 1.0000 0.5000 0.5000 0.0112(3) Uani d S 1 . . Cu
  V1 0.35925(17) 0.33092(16) 0.28053(8) 0.0097(3) Uani d . 1 . . V
  V2 0.82209(17) 0.92354(16) 0.33112(8) 0.0097(3) Uani d . 1 . . V
  O1 0.2810(8) 0.3489(8) 0.1168(4) 0.0189(9) Uani d . 1 . . O
  O2 0.5000(8) 0.0682(8) 0.2915(4) 0.0173(8) Uani d . 1 . . O
  O3 0.5815(8) 0.6165(7) 0.3739(4) 0.0149(8) Uani d . 1 . . O
  O4 0.0589(8) 0.2818(7) 0.3413(4) 0.0127(8) Uani d . 1 . . O
  O5 0.8394(9) 0.7799(8) 0.1833(4) 0.0203(9) Uani d . 1 . . O
  O6 1.1342(7) 0.8373(7) 0.4541(4) 0.0114(8) Uani d . 1 . . O
  H6 1.2927 0.8542 0.4126 0.016 Uiso d R 1 . . H
  O7 0.2872(9) 0.7689(8) -0.0090(4) 0.0218(9) Uani d . 1 . . O
  H7a 0.1252 0.7420 -0.0650 0.030 Uiso d R 1 . . H
  H7b 0.3161 0.8945 0.0630 0.030 Uiso d R 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
  Cu1 0.0196(5) 0.0194(5) 0.0163(5) 0.0053(4) 0.0106(4) 0.0064(4)
  Cu2 0.0150(5) 0.0084(5) 0.0119(5) 0.0024(3) 0.0081(4) 0.0016(3)
  V1 0.0096(5) 0.0099(5) 0.0110(5) 0.0021(3) 0.0064(3) 0.0016(3)
  V2 0.0098(5) 0.0078(5) 0.0125(5) 0.0015(3) 0.0056(3) 0.0025(3)
  O1 0.018(2) 0.028(2) 0.0121(19) 0.0016(17) 0.0073(16) 0.0075(16)
  O2 0.0163(19) 0.0128(18) 0.024(2) 0.0033(15) 0.0084(16) 0.0040(15)
  O3 0.0151(19) 0.0150(19) 0.0151(19) -0.0006(15) 0.0073(15) 0.0054(15)
  O4 0.0152(19) 0.0118(17) 0.0128(18) 0.0030(15) 0.0077(15) 0.0029(14)
  O5 0.025(2) 0.020(2) 0.016(2) 0.0036(17) 0.0107(17) 0.0009(16)
  O6 0.0120(18) 0.0100(17) 0.0150(18) 0.0026(14) 0.0084(15) 0.0045(14)
  O7 0.023(2) 0.017(2) 0.024(2) 0.0062(17) 0.0059(17) 0.0015(16)
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
  Cu1 O7 . 1.965(4) yes
  Cu1 O7 2_665 1.966(4) ?
  Cu1 O1 2_665 1.967(4) yes
  Cu1 O1 . 1.967(4) ?
  Cu1 O5 . 2.359(4) yes
  Cu1 O5 2_665 2.359(4) ?
  Cu2 O4 1_655 1.953(3) yes
  Cu2 O4 2_666 1.953(3) yes
  Cu2 O6 . 1.958(3) yes
  Cu2 O6 2_766 1.958(3) ?
  Cu2 O3 2_766 2.534(4) yes
  Cu2 O3 . 2.534(4) ?
  V1 O1 . 1.690(4) yes
  V1 O2 . 1.704(4) yes
  V1 O3 . 1.707(4) yes
  V1 O4 . 1.763(4) yes
  V2 O5 . 1.617(4) yes
  V2 O2 1_565 1.959(4) yes
  V2 O3 . 2.008(4) yes
  V2 O4 1_665 2.016(4) yes
  V2 O6 . 2.025(4) yes
  V2 O6 2_776 2.309(4) yes
  O6 H6 . 0.9866 ?
  O7 H7a . 0.8866 ?
  O7 H7b . 0.8767 ?