#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202308.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_2202308
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i151
_journal_page_last  i153
_publ_section_title
;
Sodium trirubidium metavanadate monohydrate
;
loop_
_publ_author_name
  'Dan Bostr\"om'
  'Gustaf Bergquist'
  'Lage Pettersson'
_chemical_formula_moiety  '(O12 V4), (H2 O), 3(Rb), (Na)'
_chemical_formula_sum  'H2 Na O13 Rb3 V4'
_chemical_formula_iupac  'Na Rb3 (V O3)4 (H2 O)'
_chemical_formula_weight  693.18
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z-1/2'
  'x, -y-1/2, z'
_cell_length_a  11.1610(5)
_cell_length_b  8.3050(11)
_cell_length_c  15.8180(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1466.2(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  3.140
_diffrn_ambient_temperature  150
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
  Rb1 0.52769(4) 0.7500 0.89948(3) 0.02539(14) Uani d S 1 . . Rb
  Rb2 0.48559(4) 0.7500 0.62101(3) 0.01808(12) Uani d S 1 . . Rb
  Rb3 0.48232(5) 0.2500 0.69433(4) 0.02690(14) Uani d S 1 . . Rb
  V1 0.71486(4) 0.45993(6) 0.52643(3) 0.01183(13) Uani d . 1 . . V
  V2 0.74207(5) 0.54938(7) 0.73235(3) 0.01450(14) Uani d . 1 . . V
  Na 0.68488(18) 0.2500 0.91556(11) 0.0189(4) Uani d S 1 . . Na
  O1 0.8537(2) 0.5234(3) 0.51424(14) 0.0216(5) Uani d . 1 . . O
  O2 0.7038(3) -0.7500 0.4986(2) 0.0218(7) Uani d S 1 . . O
  O3 0.6281(2) 0.5647(3) 0.46424(15) 0.0218(5) Uani d . 1 . . O
  O4 0.6691(2) 0.4897(3) 0.63472(13) 0.0203(5) Uani d . 1 . . O
  O5 0.8889(2) 0.5460(3) 0.72709(16) 0.0260(6) Uani d . 1 . . O
  O6 0.6904(3) 0.7500 0.7572(2) 0.0227(7) Uani d S 1 . . O
  O7 0.6958(3) 0.4309(4) 0.80725(17) 0.0349(7) Uani d . 1 . . O
  Ow 0.4771(3) 0.2500 0.8920(2) 0.0251(8) Uani d S 1 . . O
  H8 0.4333 0.3413 0.9146 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
  Rb1 0.0199(2) 0.0300(3) 0.0263(3) 0.000 0.00265(17) 0.000
  Rb2 0.0153(2) 0.0185(2) 0.0205(2) 0.000 -0.00518(15) 0.000
  Rb3 0.0239(3) 0.0157(2) 0.0411(3) 0.000 0.00626(19) 0.000
  V1 0.0129(2) 0.0109(3) 0.0117(2) -0.00049(17) 0.00012(17) 0.00071(18)
  V2 0.0165(3) 0.0146(3) 0.0124(2) -0.00063(19) -0.00209(18) 0.00365(19)
  Na 0.0260(10) 0.0164(9) 0.0143(8) 0.000 0.0009(7) 0.000
  O1 0.0162(11) 0.0292(13) 0.0194(11) -0.0075(10) 0.0018(8) -0.0008(10)
  O2 0.0298(18) 0.0129(16) 0.0226(17) 0.000 -0.0080(14) 0.000
  O3 0.0254(12) 0.0211(12) 0.0190(11) 0.0049(10) -0.0029(9) 0.0041(9)
  O4 0.0165(11) 0.0310(14) 0.0134(10) -0.0005(9) 0.0005(8) -0.0022(10)
  O5 0.0187(12) 0.0296(14) 0.0298(13) 0.0043(10) -0.0049(10) 0.0028(11)
  O6 0.0213(17) 0.0166(16) 0.0302(18) 0.000 0.0033(14) 0.000
  O7 0.0488(18) 0.0349(16) 0.0211(13) -0.0178(14) -0.0072(12) 0.0135(12)
  Ow 0.0216(18) 0.025(2) 0.0287(19) 0.000 0.0025(14) 0.000
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
  Rb1 O6 . 2.892(4) Y
  Rb1 O1 6_557 3.029(2) Y
  Rb1 O1 3_466 3.029(2) ?
  Rb1 O5 6_557 3.046(3) Y
  Rb1 O5 3_466 3.046(3) ?
  Rb1 O1 7_766 3.194(3) Y
  Rb1 O1 2_665 3.194(3) ?
  Rb1 Ow 5_667 3.299(4) Y
  Rb1 O2 2_655 3.382(4) Y
  Rb1 O7 . 3.560(3) ?
  Rb1 O7 8_575 3.560(4) ?
  Rb2 O2 5_656 2.837(3) Y
  Rb2 O4 . 2.986(3) Y
  Rb2 O4 8_575 2.986(3) ?
  Rb2 O5 3_466 3.132(3) Y
  Rb2 O5 6_557 3.132(3) ?
  Rb2 O6 . 3.140(4) Y
  Rb2 O3 5_666 3.203(3) Y
  Rb2 O3 4_656 3.203(3) ?
  Rb2 O3 8_575 3.324(2) Y
  Rb2 O3 . 3.324(2) ?
  Rb3 O5 6_557 2.946(3) Y
  Rb3 O5 3_456 2.946(3) ?
  Rb3 O4 . 3.033(3) Y
  Rb3 O4 8_565 3.033(2) ?
  Rb3 Ow . 3.127(4) Y
  Rb3 O3 4_646 3.190(2) Y
  Rb3 O3 5_666 3.190(2) ?
  Rb3 O7 . 3.335(3) Y
  Rb3 O7 8_565 3.335(3) ?
  Rb3 O7 3_456 3.533(3) ?
  Rb3 O7 6_557 3.533(3) ?
  V1 O3 . 1.632(2) Y
  V1 O1 . 1.648(2) Y
  V1 O2 1_565 1.8025(10) Y
  V1 O4 . 1.804(2) Y
  V2 O7 . 1.624(3) Y
  V2 O5 . 1.641(2) Y
  V2 O6 . 1.8064(15) Y
  V2 O4 . 1.815(2) Y
  Na O7 . 2.282(3) Y
  Na O7 8_565 2.282(3) ?
  Na Ow . 2.349(4) Y
  Na O1 2_665 2.483(3) Y
  Na O1 7_756 2.483(3) ?
  Na O3 2_665 2.705(3) Y
  Na O3 7_756 2.705(3) ?
  O6 V2 8_575 1.8064(15) ?
  O5 Rb3 6_657 2.946(3) ?
  O5 Rb1 6_657 3.046(3) ?
  O5 Rb2 6_657 3.132(3) ?
  O2 V1 1_545 1.8025(10) ?
  O2 V1 8 1.8025(10) ?
  O2 Rb2 5_656 2.837(3) ?
  O2 Rb1 2_654 3.382(4) ?
  O1 Na 2_664 2.483(3) ?
  O1 Rb1 6_657 3.029(2) ?
  O1 Rb1 2_664 3.194(3) ?
  O3 Na 2_664 2.705(3) ?
  O3 Rb3 5_666 3.190(2) ?
  O3 Rb2 5_666 3.203(3) ?
  Ow Rb1 5_667 3.299(4) ?
  Ow H8 . 0.9704 ?
  O7 Rb3 6_657 3.533(3) ?