#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'Baggio, Ricardo'
'Perec, Mireille'
'Garland, Maria Teresa'
_publ_section_title
;
Triaquatris(\m-oxydiacetato)dipraseodimium(III) pentahydrate and
hexaquatris(\m-oxydiacetato)dineodimium(III) dihydrate
oxydiacetic acid solvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              312
_journal_page_last               315
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pr2 (C4 H4 O5 )3 (H2 O)3 ] , 5H2 O'
_chemical_formula_moiety         'C12 H18 O18 Pr2 , 5H2 O'
_chemical_formula_sum            'C12 H28 O23 Pr2'
_chemical_formula_weight         822.16
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.4003(12)
_cell_length_b                   9.4003(12)
_cell_length_c                   17.350(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1327.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010690
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'
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