#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200272.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_2200272
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i35
_journal_page_last  i37
_publ_section_title
;
Triaquatris[tetraoxorhenio(VII)]neodymium(III)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Guido J. Rei\&s'
_chemical_formula_moiety  'Nd1 (Re1 O4)3 (H2 O1)3'
_chemical_formula_sum  'H6 Nd O15 Re3'
_chemical_formula_iupac  'Nd1 (Re1 O4)3 (H2 O1)3'
_chemical_formula_weight  948.89
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.550(2)
_cell_length_b  13.660(3)
_cell_length_c  12.850(3)
_cell_angle_alpha  90.0
_cell_angle_beta  102.90(3)
_cell_angle_gamma  90.0
_cell_volume  1291.8(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.879
_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
  Re1  -.20077(4)  .01103(3)  .11756(3)  .01494(12) Uani d D 1 . . Re
  O11  -.0126(6)  .0851(5)  .1384(6)  .0300(16) Uani d D 1 . . O
  O12  -.2359(8)  -.0391(6)  -.0079(5)  .0344(17) Uani d D 1 . . O
  O13  -.3903(6)  .0726(5)  .1345(5)  .0314(17) Uani d D 1 . . O
  O14  -.1616(10)  -.0821(5)  .2080(6)  .0445(19) Uani d D 1 . . O
  Re2  .68415(4)  .33973(3)  .30242(3)  .01796(12) Uani d D 1 . . Re
  O21  .6969(8)  .4628(4)  .2740(5)  .0263(14) Uani d D 1 . . O
  O22  .4764(7)  .2929(6)  .2399(6)  .0394(18) Uani d D 1 . . O
  O23  .8524(8)  .2752(6)  .2632(7)  .051(2) Uani d D 1 . . O
  O24  .7069(12)  .3271(6)  .4376(4)  .052(2) Uani d D 1 . . O
  Re3  .71932(4)  .05861(3)  .43981(3)  .02164(13) Uani d D 1 . . Re
  O31  .5472(7)  .1067(5)  .3419(5)  .0312(16) Uani d D 1 . . O
  O32  .7422(10)  .1266(6)  .5541(5)  .048(2) Uani d D 1 . . O
  O33  .6747(11)  -.0609(4)  .4663(7)  .050(2) Uani d D 1 . . O
  O34  .9187(8)  .0641(8)  .3974(7)  .056(3) Uani d D 1 . . O
  Nd1  .31883(5)  .13703(3)  .17381(3)  .01229(13) Uani d D 1 . . Nd
  O1W  .1077(7)  .2751(5)  .1112(6)  .0315(16) Uani d D 1 . . O
  O2W  .4051(10)  .2280(6)  .0250(7)  .0430(19) Uani d D 1 . . O
  O3W  .1900(7)  .1751(6)  .3297(5)  .0304(16) Uani d D 1 . . O
  H1W  .146(4)  .336(2)  .104(11)  .064(18) Uiso d D 1 . . H
  H2W  -.0136(15)  .270(3)  .096(11)  .064(18) Uiso d D 1 . . H
  H3W  .419(16)  .200(3)  -.036(4)  .064(18) Uiso d D 1 . . H
  H4W  .399(16)  .2936(10)  .020(5)  .064(18) Uiso d D 1 . . H
  H5W  .242(10)  .157(9)  .3970(19)  .064(18) Uiso d D 1 . . H
  H6W  .087(10)  .208(9)  .327(3)  .064(18) 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
  Re1  .01077(15)  .0156(2)  .0183(2)  -.00051(11)  .00296(12)  -.00121(13)
  O11  .018(3)  .026(4)  .045(4)  -.010(3)  .006(3)  -.014(3)
  O12  .033(3)  .040(5)  .031(4)  -.003(3)  .007(3)  -.012(3)
  O13  .015(3)  .046(5)  .035(4)  .006(3)  .008(2)  -.003(3)
  O14  .055(4)  .037(5)  .040(5)  .000(4)  .008(3)  .015(4)
  Re2  .01746(16)  .01156(19)  .0238(2)  -.00256(12)  .00248(12)  -.00179(14)
  O21  .037(3)  .014(3)  .028(4)  -.005(3)  .007(3)  -.002(3)
  O22  .033(3)  .023(4)  .056(5)  -.014(3)  -.003(3)  .004(4)
  O23  .032(3)  .035(5)  .089(7)  .008(3)  .019(4)  .011(5)
  O24  .096(6)  .026(4)  .032(5)  -.024(4)  .012(4)  .003(4)
  Re3  .01832(17)  .0220(2)  .0220(2)  .00094(13)  -.00086(13)  .00478(15)
  O31  .025(3)  .032(4)  .029(4)  .002(3)  -.010(2)  .000(3)
  O32  .063(5)  .040(5)  .034(5)  -.003(4)  -.002(3)  -.002(4)
  O33  .057(4)  .021(4)  .066(6)  -.007(4)  -.001(4)  .008(4)
  O34  .034(4)  .075(7)  .064(6)  .013(4)  .019(4)  .023(5)
  Nd1  .00989(18)  .0096(2)  .0170(3)  -.00026(14)  .00219(15)  -.00091(17)
  O1W  .023(3)  .017(3)  .053(5)  .003(3)  .005(3)  .006(3)
  O2W  .042(4)  .036(5)  .057(5)  .004(4)  .022(4)  .016(4)
  O3W  .023(3)  .045(5)  .022(4)  .003(3)  .001(2)  -.007(3)
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
  Re1 O11 . 1.715(5) ?
  Re1 O12 . 1.717(5) ?
  Re1 O13 . 1.715(5) ?
  Re1 O14 . 1.704(5) ?
  Re2 O21 . 1.728(5) ?
  Re2 O22 . 1.718(5) ?
  Re2 O23 . 1.712(5) ?
  Re2 O24 . 1.716(5) ?
  Re3 O31 . 1.725(5) ?
  Re3 O32 . 1.713(6) ?
  Re3 O33 . 1.716(5) ?
  Re3 O34 . 1.713(5) ?
  Nd1 O11 . 2.543(4) y
  Nd1 O22 . 2.494(6) y
  Nd1 O31 . 2.479(5) y
  Nd1 O1W . 2.484(6) y
  Nd1 O2W . 2.486(7) y
  Nd1 O3W . 2.470(6) y
  Nd1 O12 3 2.476(5) y
  Nd1 O21 2_645 2.483(5) y
  Nd1 O13 1_655 2.520(4) y
  O12 Nd1 3 2.476(5) ?
  O13 Nd1 1_455 2.520(4) ?
  O21 Nd1 2_655 2.483(5) ?