#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011446.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_2011446
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e435
_journal_page_last  e436
_publ_section_title
;
Lanthanide complexes of 2,2'-oxydiacetate:
Na~5~[M(C~4~H~4~O~5~)~3~](BF~4~)~2~.6H~2~O (M = Nd, Sm or Gd)
;
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 2'
loop_
_publ_author_name
  'Farrugia, Louis J.'
  'Peacock, Robert D.'
  'Stewart, Brian'
_chemical_formula_moiety  '5Na 1+, C12 H12 Nd O15 3-, 2B1 F4 1-, 6H2 O1'
_chemical_formula_sum  'C12 H24 B2 F8 Na5 Nd O21'
_chemical_formula_structural  'C12 H24 B2 F8 Na5 Nd O21'
_chemical_formula_iupac  'Na5 [Nd (C4 H4 O5)3] (B F4)2, 6H2 O'
_chemical_formula_weight  937.12
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'y+2/3, x+1/3, -z+1/3'
  'x-y+2/3, -y+1/3, -z+1/3'
  '-x+2/3, -x+y+1/3, -z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'y+1/3, x+2/3, -z+2/3'
  'x-y+1/3, -y+2/3, -z+2/3'
  '-x+1/3, -x+y+2/3, -z+2/3'
_cell_length_a  9.7508(7)
_cell_length_b  9.7508(7)
_cell_length_c  28.177(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  2320.1(3)
_cell_formula_units_Z  3
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  2.012
_diffrn_ambient_temperature  291(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 0 0 0  .02133(9) Uani d S 1 . . Nd
  O1  .2598(3)  .2598(3) 0  .0327(7) Uani d S 1 . . O
  O2  .1957(3)  .0335(3)  .05928(8)  .0350(5) Uani d . 1 . . O
  O3  .4177(3)  .1676(4)  .10017(9)  .0496(7) Uani d . 1 . . O
  C1  .3851(4)  .2912(4)  .03223(12)  .0380(6) Uani d . 1 . . C
  H1A  .4142  .3874  .0499  .046 Uiso calc R 1 . . H
  H1B  .4773  .3062  .0148  .046 Uiso calc R 1 . . H
  C2  .3305(3)  .1520(9)  .06642(9)  .0309(10) Uani d . 1 . . C
  B1  .3333  -.3333  .2366(2)  .0459(11) Uani d S 1 . . B
  F1  .3333  -.3333  .28508(15)  .0914(17) Uani d S 1 . . F
  F2  .2506(9)  -.2633(9)  .21964(11)  .0779(9) Uani d . 1 . . F
  Na1  .6667  .3333  .13419(7)  .0344(3) Uani d S 1 . . Na
  Na2  .3333  -.0479(3)  .1667  .0596(6) Uani d S 1 . . Na
  O4  .5888(3)  .1118(4)  .19083(9)  .0489(8) Uani d . 1 . . O
  H41  .5663  .1328  .2203  .21(4) Uiso d R 1 . . H
  H42  .7031  .1464  .1913  .21(4) Uiso d 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  .02158(10)  .02158(10)  .02081(12)  .01079(5) 0 0
  O1  .0262(10)  .0262(10)  .0382(14)  .0073(11)  -.0034(6)  .0034(6)
  O2  .0301(10)  .0357(12)  .0360(10)  .0140(9)  -.0084(8)  .0017(8)
  O3  .0419(13)  .0515(16)  .0494(12)  .0189(11)  -.0205(11)  -.0010(11)
  C1  .0264(13)  .0367(16)  .0423(15)  .0094(12)  -.0074(12)  -.0002(13)
  C2  .0285(11)  .031(3)  .0353(10)  .0169(14)  -.0073(9)  -.0050(13)
  B1  .0472(18)  .0472(18)  .043(2)  .0236(9) 0 0
  F1  .115(3)  .115(3)  .0435(18)  .0577(14) 0 0
  F2  .065(2)  .100(4)  .0878(17)  .0559(18)  -.012(3)  .000(3)
  Na1  .0327(5)  .0327(5)  .0377(8)  .0164(3) 0 0
  Na2  .0418(13)  .0579(12)  .0737(16)  .0209(7)  -.0014(12)  -.0007(6)
  O4  .0508(19)  .0616(17)  .0414(10)  .0335(13)  -.0063(10)  -.0081(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
  Nd1 O2 6 2.432(2) ?
  Nd1 O2 . 2.432(2) ?
  Nd1 O2 2 2.432(2) ?
  Nd1 O2 5 2.432(2) ?
  Nd1 O2 3 2.432(2) ?
  Nd1 O2 4 2.432(2) ?
  Nd1 O1 . 2.533(3) ?
  Nd1 O1 2 2.533(3) ?
  Nd1 O1 3 2.533(3) ?
  O1 C1 . 1.427(3) ?
  O1 C1 4 1.427(3) ?
  O2 C2 . 1.259(4) ?
  O3 C2 . 1.233(4) ?
  O3 Na1 . 2.345(3) ?
  O3 Na2 . 2.622(3) ?
  C1 C2 . 1.527(7) ?
  B1 F1 . 1.367(7) ?
  B1 F2 . 1.377(3) ?
  B1 F2 2_545 1.377(3) ?
  B1 F2 3_655 1.377(3) ?
  F2 Na2 . 2.365(6) ?
  Na1 O3 2_655 2.345(3) ?
  Na1 O3 3_665 2.345(3) ?
  Na1 O4 2_655 2.480(3) ?
  Na1 O4 . 2.480(3) ?
  Na1 O4 3_665 2.480(3) ?
  Na1 Na2 2_655 3.6247(18) ?
  Na1 Na2 . 3.6247(18) ?
  Na1 Na2 3_665 3.6247(18) ?
  Na2 O4 . 2.284(3) ?
  Na2 O4 12 2.284(3) ?
  Na2 F2 12 2.365(6) ?
  Na2 O3 12 2.622(3) ?
  Na2 Na1 10_445 3.6247(18) ?
_cod_database_code 2011446