#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007292.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_2007292
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  699
_journal_page_last  701
_publ_section_title
;
Neodymium Diselenite Selenious Acid Dihydrate - Structure and Conformation
of the Se~2~O~5~ Group
;
loop_
_publ_author_name
  "Miluvka Stancheva"
  "Rosica Petrova"
  "Josef Mac\'i\<cek"
_chemical_formula_moiety  'Nd2 (Se2 O5)3 , H2 Se O3 , 2H2 O'
_chemical_formula_sum  "Nd2 Se7 O20 H6"
_chemical_formula_weight  1167.25
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P n a 21"
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  10.665(5)
_cell_length_b  7.219(2)
_cell_length_c  23.662(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1821.8(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.256
_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
  Nd1  .42893(3)  .45642(5)  .016540(16)  .01452(9) Uani d . 1 . . Nd
  Nd2  .33921(3)  .54661(5)  .192350(16)  .01442(10) Uani d . 1 . . Nd
  Se1  .78065(7)  .56797(10)  -.00914(3)  .01709(15) Uani d . 1 . . Se
  Se2  .70780(6)  .29846(10)  .09301(3)  .01565(14) Uani d . 1 . . Se
  Se3  .56336(6)  -.20239(10)  .10729(3)  .01502(14) Uani d . 1 . . Se
  Se4  .50347(8)  .05573(9)  .21437(3)  .01610(14) Uani d . 1 . . Se
  Se5  .67220(7)  .53034(10)  .23543(3)  .01651(15) Uani d . 1 . . Se
  Se6  .82095(7)  .26881(10)  .31895(3)  .01828(15) Uani d . 1 . . Se
  Se7  .46681(8)  .24624(12)  -.12640(3)  .02587(18) Uani d . 1 . . Se
  O11  .6316(5)  .6046(8)  .0098(3)  .0222(11) Uani d . 1 . . O
  O12  .8583(6)  .7244(8)  .0265(3)  .0293(13) Uani d . 1 . . O
  O13  .8123(5)  .3655(8)  .0344(2)  .0193(11) Uani d . 1 . . O
  O21  .5793(5)  .2386(8)  .0578(2)  .0210(11) Uani d . 1 . . O
  O22  .7873(5)  .0988(8)  .0976(2)  .0182(10) Uani d . 1 . . O
  O31  .6899(5)  -.2439(8)  .1466(2)  .0195(10) Uani d . 1 . . O
  O32  .4911(5)  -.4085(7)  .1117(2)  .0164(10) Uani d . 1 . . O
  O33  .4536(5)  -.1028(8)  .1598(3)  .0231(12) Uani d . 1 . . O
  O41  .6412(5)  .1258(8)  .1900(3)  .0233(11) Uani d . 1 . . O
  O42  .4071(5)  .2295(8)  .2005(3)  .0257(12) Uani d . 1 . . O
  O51  .5289(5)  .6124(8)  .2464(2)  .0230(11) Uani d . 1 . . O
  O52  .7690(5)  .7013(7)  .2551(2)  .0212(11) Uani d . 1 . . O
  O53  .6780(5)  .3927(9)  .3000(2)  .0225(11) Uani d . 1 . . O
  O61  .7844(6)  .0593(8)  .2946(3)  .0259(13) Uani d . 1 . . O
  O62  .7942(6)  .2603(9)  .3876(3)  .0280(13) Uani d . 1 . . O
  O71  .4794(6)  .2282(9)  -.0577(2)  .0283(13) Uani d . 1 . . O
  O72  .4222(7)  .0223(9)  -.1440(3)  .0346(15) Uani d . 1 . . O
  O73  .6243(6)  .2129(12)  -.1414(3)  .0431(19) Uani d . 1 . . O
  H72  .3568  -.0034  -.1641  .050 Uiso calc R 1 . . H
  H73  .6638  .2123  -.1796  .050 Uiso calc R 1 . . H
  OW1  .4580(6)  .6199(9)  -.0799(3)  .0285(13) Uani d . 1 . . O
  OW2  .2252(6)  .4576(8)  -.0335(3)  .0296(14) Uani d . 1 . . O
  HW11  .5263  .6837  -.0939  .050 Uiso calc R 1 . . H
  HW12  .3808  .6772  -.0937  .050 Uiso calc R 1 . . H
  HW21  .1937  .3783  -.0625  .050 Uiso calc R 1 . . H
  HW22  .2319  .5803  -.0476  .050 Uiso calc 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
  Nd1  .01473(17)  .01424(16)  .01459(16)  .00030(13)  -.00033(14)
  -.00054(14)
  Nd2  .01338(16)  .01491(17)  .01495(17)  .00074(13)  -.00058(14)
  -.00119(13)
  Se1  .0171(3)  .0169(3)  .0173(3)  -.0004(3)  .0015(3)  .0031(3)
  Se2  .0160(3)  .0154(3)  .0155(3)  .0021(3)  .0000(3)  .0000(3)
  Se3  .0155(3)  .0145(3)  .0151(3)  -.0015(2)  -.0002(2)  -.0001(3)
  Se4  .0167(3)  .0159(3)  .0157(3)  .0021(3)  .0011(2)  -.0011(3)
  Se5  .0173(3)  .0153(3)  .0168(3)  -.0011(3)  -.0003(3)  -.0003(3)
  Se6  .0217(3)  .0181(3)  .0151(3)  -.0017(3)  .0014(3)  .0003(3)
  Se7  .0386(5)  .0227(4)  .0164(3)  .0021(4)  -.0032(3)  .0000(3)
  O11  .014(2)  .020(2)  .033(3)  -.001(2)  .002(2)  .004(2)
  O12  .024(3)  .018(3)  .046(4)  -.006(2)  -.007(3)  .004(3)
  O13  .016(2)  .017(2)  .025(3)  -.001(2)  .004(2)  .005(2)
  O21  .019(3)  .019(3)  .025(3)  .000(2)  -.005(2)  .003(2)
  O22  .018(2)  .019(2)  .018(2)  .009(2)  .002(2)  .006(2)
  O31  .017(2)  .020(3)  .022(2)  .001(2)  -.003(2)  .000(2)
  O32  .014(2)  .015(2)  .020(2)  -.002(2)  -.0030(19)  -.002(2)
  O33  .016(2)  .022(3)  .031(3)  -.004(2)  .004(2)  -.010(2)
  O41  .018(2)  .027(3)  .025(3)  -.001(2)  .005(2)  -.003(2)
  O42  .027(3)  .016(2)  .034(3)  .008(2)  .000(2)  -.007(2)
  O51  .018(2)  .025(3)  .026(3)  .000(2)  -.001(2)  .001(2)
  O52  .026(3)  .017(2)  .021(2)  -.008(2)  -.006(2)  .005(2)
  O53  .019(2)  .025(3)  .024(3)  .005(2)  .004(2)  .007(2)
  O61  .033(3)  .019(3)  .026(3)  .003(2)  .000(3)  .000(2)
  O62  .034(3)  .029(3)  .022(3)  .001(3)  .003(2)  .003(2)
  O71  .038(3)  .028(3)  .020(3)  .006(3)  -.001(2)  -.005(2)
  O72  .039(4)  .029(3)  .036(3)  -.006(3)  -.007(3)  -.006(3)
  O73  .030(3)  .074(6)  .024(3)  -.008(4)  .006(3)  .006(3)
  OW1  .026(3)  .033(3)  .027(3)  -.005(3)  -.008(2)  .008(3)
  OW2  .024(3)  .029(3)  .035(3)  -.007(3)  -.014(3)  .010(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Nd1 O11 . . 2.417(5) yes
  Nd1 O12 . 3_465 2.436(6) yes
  Nd1 O21 . . 2.449(6) yes
  Nd1 O71 . . 2.468(6) yes
  Nd1 O22 . 3_455 2.474(5) yes
  Nd1 OW2 . . 2.475(6) yes
  Nd1 O32 . 1_565 2.542(5) yes
  Nd1 OW1 . . 2.588(6) yes
  Nd1 O13 . 3_455 2.669(6) yes
  Nd2 O31 . 3_455 2.395(5) yes
  Nd2 O42 . . 2.409(5) yes
  Nd2 O51 . . 2.440(6) yes
  Nd2 O41 . 3_455 2.452(5) yes
  Nd2 O52 . 3_465 2.465(5) yes
  Nd2 O32 . 1_565 2.523(5) yes
  Nd2 O22 . 3_455 2.537(5) yes
  Nd2 O61 . 3_455 2.603(6) yes
  Nd2 O33 . 1_565 2.914(6) yes
  Se1 O12 . . 1.635(6) yes
  Se1 O11 . . 1.673(5) yes
  Se1 O13 . . 1.819(5) yes
  Se2 O21 . . 1.661(6) yes
  Se2 O22 . . 1.676(5) yes
  Se2 O13 . . 1.845(5) yes
  Se3 O31 . . 1.666(5) yes
  Se3 O32 . . 1.679(5) yes
  Se3 O33 . . 1.852(5) yes
  Se4 O42 . . 1.655(6) yes
  Se4 O41 . . 1.657(5) yes
  Se4 O33 . . 1.805(6) yes
  Se5 O51 . . 1.659(6) yes
  Se5 O52 . . 1.675(5) yes
  Se5 O53 . . 1.824(6) yes
  Se6 O62 . . 1.650(6) yes
  Se6 O61 . . 1.665(6) yes
  Se6 O53 . . 1.824(6) yes
  Se7 O71 . . 1.636(6) yes
  Se7 O73 . . 1.733(7) yes
  Se7 O72 . . 1.736(7) yes
  O72 H72 . .  .8653 no
  O73 H73 . .  .9977 no
  OW1 HW11 . .  .9233 no
  OW1 HW12 . .  .9766 no
  OW2 HW21 . .  .9537 no
  OW2 HW22 . .  .9496 no