#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012857.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_2012857
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i103
_journal_page_last  i105
_publ_section_title
;
Rb(GaPO~4~)~2~(OH)(H~2~O).H~2~O: a hydrated rubidium gallium phosphate
analogue of GaPO~4~.2H~2~O and leucophosphite
;
loop_
_publ_author_name
  'Beitone, Lionel'
  'Loiseau, Thierry'
  'Ferey, Gerard'
_chemical_name_common  'Hydrated rubidium gallium phosphate'
_chemical_formula_sum  'Ga2 H5 O11 P2 Rb'
_chemical_formula_structural  'Rb (Ga P O4)2 (O H) (H2 O) , H2 O'
_chemical_formula_iupac  'Rb (Ga P O4)2 (O H) (H2 O) , H2 O'
_chemical_formula_weight  467.89
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.6384(5)
_cell_length_b  9.6723(5)
_cell_length_c  9.7512(5)
_cell_angle_alpha  90
_cell_angle_beta  102.4650(10)
_cell_angle_gamma  90
_cell_volume  887.63(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.501
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Rb1 0.48171(4) -0.19401(4) 0.10195(4) 0.02112(11) Uani d . 1 . Rb
  Ga1 0.11207(3) 0.04460(3) 0.13059(3) 0.00674(10) Uani d . 1 . Ga
  Ga2 0.40026(3) -0.22615(3) -0.31484(3) 0.00652(10) Uani d . 1 . Ga
  P1 0.20901(8) -0.18425(7) 0.36638(8) 0.00570(15) Uani d . 1 . P
  P2 0.20474(8) -0.02534(8) -0.14872(8) 0.00585(15) Uani d . 1 . P
  O1 0.2601(2) -0.1674(2) -0.4749(2) 0.0105(4) Uani d . 1 . O
  O2 0.5547(2) -0.2670(2) -0.1622(2) 0.0116(4) Uani d . 1 . O
  O3 0.1962(2) 0.2172(2) 0.1963(2) 0.0109(4) Uani d . 1 . O
  O4 0.2197(2) -0.0406(2) 0.2980(2) 0.0089(4) Uani d . 1 . O
  O5 0.3189(2) -0.1173(2) -0.1850(2) 0.0102(4) Uani d . 1 . O
  O6 -0.0554(2) 0.0876(2) 0.2000(2) 0.0089(4) Uani d . 1 . O
  O7 0.2883(2) -0.3819(2) -0.2826(2) 0.0089(4) Uani d . 1 . O
  O8 0.2396(2) -0.0084(2) 0.0132(2) 0.0087(4) Uani d . 1 . O
  O9 0.0021(2) -0.1414(2) 0.0576(2) 0.0074(4) Uani d D 1 . O
  O10 0.5081(3) -0.0569(3) -0.3536(3) 0.0182(5) Uani d D 1 . O
  OW 0.3146(4) 0.1475(3) -0.4591(3) 0.0297(7) Uani d D 1 . O
  H1 0.057(5) -0.192(5) 0.043(6) 0.032(14) Uiso d D 1 . H
  H2 0.461(5) 0.003(4) -0.394(5) 0.023(12) Uiso d D 1 . H
  H3 0.586(3) -0.042(5) -0.331(5) 0.019(12) Uiso d D 1 . H
  H4 0.278(6) 0.143(7) -0.393(5) 0.046(17) Uiso d D 1 . H
  H5 0.272(9) 0.098(8) -0.521(7) 0.10(3)  Uiso d 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
  Rb1 0.0184(2) 0.0293(2) 0.0161(2) 0.00658(13) 0.00485(13) 0.00735(13)
  Ga1 0.0062(2) 0.0086(2) 0.0056(2) -0.00047(11) 0.00176(12) -0.00082(11)
  Ga2 0.0062(2) 0.0072(2) 0.0060(2) -0.00004(11) 0.00101(11) 0.00047(11)
  P1 0.0060(3) 0.0057(3) 0.0052(3) 0.0001(2) 0.0006(3) 0.0004(2)
  P2 0.0061(3) 0.0061(3) 0.0057(3) 0.0004(2) 0.0023(3) -0.0002(2)
  O1 0.0115(10) 0.0118(10) 0.0066(10) 0.0027(8) -0.0013(8) 0.0003(8)
  O2 0.0097(10) 0.0156(11) 0.0086(10) 0.0041(8) 0.0003(8) -0.0010(8)
  O3 0.0138(11) 0.0095(10) 0.0102(10) -0.0037(8) 0.0046(8) -0.0007(8)
  O4 0.0103(10) 0.0064(9) 0.0089(10) -0.0012(8) -0.0006(8) 0.0031(7)
  O5 0.0097(10) 0.0113(10) 0.0098(10) 0.0037(8) 0.0026(8) -0.0015(8)
  O6 0.0072(10) 0.0095(10) 0.0103(10) -0.0013(8) 0.0026(8) -0.0024(8)
  O7 0.0115(10) 0.0067(9) 0.0105(10) -0.0011(8) 0.0066(8) -0.0013(8)
  O8 0.0076(9) 0.0121(10) 0.0064(10) 0.0019(8) 0.0016(8) -0.0013(8)
  O9 0.0067(9) 0.0094(10) 0.0067(9) 0.0018(8) 0.0029(8) -0.0002(8)
  O10 0.0090(11) 0.0178(12) 0.0271(14) -0.0033(9) 0.0022(10) 0.0099(10)
  OW 0.047(2) 0.0206(14) 0.028(2) -0.0063(13) 0.0237(14) -0.0061(12)
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_545 2.847(2) yes
  Rb1 O2 . 2.900(2) yes
  Rb1 O8 . 2.923(2) yes
  Rb1 O5 . 2.991(2) yes
  Rb1 O3 2_545 3.001(2) yes
  Rb1 O7 4_656 3.017(2) yes
  Rb1 O1 4_656 3.229(2) yes
  Rb1 OW 2_544 3.276(4) yes
  Rb1 O10 3_655 3.437(3) yes
  Rb1 O5 3_655 3.570(2) yes
  Rb1 P2 . 3.5981(8) ?
  Rb1 P2 3_655 3.6398(8) ?
  Ga1 O3 . 1.905(2) yes
  Ga1 O4 . 1.921(2) yes
  Ga1 O8 . 1.921(2) yes
  Ga1 O6 . 1.925(2) yes
  Ga1 O9 . 2.131(2) yes
  Ga1 O9 3 2.141(2) yes
  Ga1 Rb1 2 3.8767(5) ?
  Ga2 O2 . 1.905(2) yes
  Ga2 O1 . 1.917(2) yes
  Ga2 O7 . 1.918(2) yes
  Ga2 O5 . 1.937(2) yes
  Ga2 O10 . 2.018(2) yes
  Ga2 O9 4_655 2.163(2) yes
  Ga2 Rb1 4 4.0145(5) ?
  P1 O2 4_556 1.528(2) yes
  P1 O1 1_556 1.528(2) yes
  P1 O3 2_545 1.535(2) yes
  P1 O4 . 1.554(2) yes
  P1 Rb1 4_556 3.6926(8) ?
  P2 O5 . 1.515(2) yes
  P2 O6 3 1.541(2) yes
  P2 O7 2_554 1.549(2) yes
  P2 O8 . 1.551(2) yes
  P2 Rb1 3_655 3.6398(8) ?
  P2 Rb1 4 3.9553(8) ?
  O1 P1 1_554 1.528(2) ?
  O1 Rb1 4 3.229(2) ?
  O2 P1 4_655 1.528(2) ?
  O3 P1 2 1.535(2) ?
  O3 Rb1 2 3.001(2) ?
  O5 Rb1 3_655 3.570(2) ?
  O6 P2 3 1.541(2) ?
  O6 Rb1 2 2.847(2) ?
  O7 P2 2_544 1.549(2) ?
  O7 Rb1 4 3.017(2) ?
  O9 Ga1 3 2.141(2) ?
  O9 Ga2 4_556 2.163(2) ?
  O9 H1 . 0.75(3) yes
  O10 Rb1 3_655 3.437(3) ?
  O10 H2 . 0.79(3) yes
  O10 H3 . 0.75(3) yes
  OW Rb1 2_554 3.276(4) ?
  OW H4 . 0.80(3) yes
  OW H5 . 0.81(3) yes