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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010690.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_2010690
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  312
_journal_page_last  315
_publ_section_title
;
Triaquatris(\m-oxydiacetato)dipraseodimium(III) pentahydrate and
hexaquatris(\m-oxydiacetato)dineodimium(III) dihydrate
oxydiacetic acid solvate
;
loop_
_publ_author_name
  "Baggio, Ricardo"
  "Perec, Mireille"
  "Garland, Maria Teresa"
_chemical_formula_moiety  'C12 H18 O18 Pr2 , 5H2 O'
_chemical_formula_sum  'C12 H28 O23 Pr2'
_chemical_formula_iupac  '[Pr2 (C4 H4 O5 )3 (H2 O)3 ] , 5H2 O'
_chemical_formula_weight  822.16
_symmetry_cell_setting  Hexagonal
_symmetry_space_group_name_H-M  'P -6 2 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x, y, -z+1/2'
  '-y, x-y, -z+1/2'
  '-x+y, -x, -z+1/2'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  'y, x, z+1/2'
  'x-y, -y, z+1/2'
  '-x, -x+y, z+1/2'
_cell_length_a  9.4003(12)
_cell_length_b  9.4003(12)
_cell_length_c  17.350(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1327.8(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.06
_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
  Pr1  .6667  .3333  .2500  .01639(16) Uani d S 1 . . Pr
  Pr2  .0000  .0000  .0000  .01481(16) Uani d S 1 . . Pr
  O1  .2108(5)  .1722(5)  .0965(2)  .0321(9) Uani d . 1 . . O
  O2  .4473(5)  .2704(5)  .1572(2)  .0384(10) Uani d . 1 . . O
  O3  .2715(6)  .0000  .0000  .0299(14) Uani d S 1 . . O
  C1  .3484(5)  .1825(14)  .1061(2)  .0268(11) Uani d . 1 . . C
  C2  .4000(8)  .0929(9)  .0534(4)  .0442(17) Uani d . 1 . . C
  H2A  .4985  .1703  .0259  .053 Uiso calc R 1 . . H
  H2B  .4246  .0201  .0828  .053 Uiso calc R 1 . . H
  O1W  .5625(9)  .5502(9)  .2500  .056(2) Uani d S 1 . . O
  O2WA  .158(3)  .285(2)  .2500  .098(4) Uiso d SP  .692(17) . . O
  O2WB  .082(6)  .180(4)  .2500  .098(4) Uiso d SP  .352(17) . . O
  O2WC  .226(3)  -.296(3)  .1299(11)  .098(4) Uiso d P  .311(7) . . 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
  Pr1  .02006(19)  .02006(19)  .0090(2)  .01003(10)  .000  .000
  Pr2  .01558(19)  .01558(19)  .0133(3)  .00779(9)  .000  .000
  O1  .026(2)  .041(2)  .032(2)  .0186(18)  -.0129(18)  -.0171(18)
  O2  .037(2)  .042(2)  .036(2)  .0195(19)  -.019(2)  -.0143(19)
  O3  .022(2)  .043(4)  .032(3)  .0216(18)  -.0098(13)  -.020(3)
  C1  .024(2)  .034(4)  .021(2)  .014(3)  -.0084(18)  -.004(4)
  C2  .030(3)  .060(4)  .052(4)  .029(3)  -.022(3)  -.033(4)
  O1W  .066(5)  .037(4)  .064(4)  .025(4)  .000  .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
  Pr1 O2 2_655 2.444(4) N
  Pr1 O2 5_655 2.444(4) N
  Pr1 O2 6_665 2.444(4) N
  Pr1 O2 3_665 2.444(4) N
  Pr1 O2 . 2.444(4) Y
  Pr1 O2 4 2.444(4) N
  Pr1 O1W 3_665 2.666(7) N
  Pr1 O1W 2_655 2.666(7) N
  Pr1 O1W . 2.666(7) Y
  Pr2 O1 . 2.478(4) Y
  Pr2 O1 9 2.478(4) N
  Pr2 O1 8 2.478(4) N
  Pr2 O1 7 2.478(4) N
  Pr2 O1 2 2.478(4) N
  Pr2 O1 3 2.478(4) N
  Pr2 O3 3 2.552(5) N
  Pr2 O3 . 2.552(5) Y
  Pr2 O3 2 2.552(5) N
  O1 C1 . 1.259(7) Y
  O2 C1 . 1.251(7) Y
  O3 C2 . 1.423(6) N
  O3 C2 8 1.423(6) N
  C1 C2 . 1.480(11) N