data_2011448
_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)
;
loop_
_publ_author_name
  'Farrugia, Louis J.'
  'Peacock, Robert D.'
  'Stewart, Brian'
_chemical_formula_moiety  '5Na 1+, C12 H12 Gd O15 3-, 2B1 F4 1-, 6H2 O1'
_chemical_formula_sum  'C12 H24 B2 F8 Gd Na5 O21'
_chemical_formula_structural  'C12 H24 B2 F8 Gd Na5 O21'
_chemical_formula_iupac  'Na5 [Gd (C4 H4 O5)3] (B F4)2, 6H2 O'
_chemical_formula_weight  950.13
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_space_group_name_Hall  'R 3 2"'
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  9.7041(10)
_cell_length_b  9.7041(10)
_cell_length_c  28.025(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  2285.5(6)
_cell_formula_units_Z  3
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  2.071
_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
  Gd1 0 0 0  .01797(6) Uani d S 1 . . Gd
  O1  -.2566(2)  -.2566(2) 0  .0279(4) Uani d S 1 . . O
  O2  -.19123(16)  -.02868(17)  -.05864(5)  .0283(3) Uani d . 1 . . O
  O3  -.4154(2)  -.1616(2)  -.09977(5)  .0404(4) Uani d . 1 . . O
  C1  -.3823(2)  -.2874(3)  -.03196(7)  .0319(4) Uani d . 1 . . C
  H1A  -.4746  -.3022  -.0142  .038 Uiso calc R 1 . . H
  H1B  -.4122  -.384  -.0498  .038 Uiso calc R 1 . . H
  C2  -.32749(19)  -.1480(4)  -.06592(5)  .0251(6) Uani d . 1 . . C
  B1  -.3333  .3333  -.23679(12)  .0393(7) Uani d S 1 . . B
  F1  -.3333  .3333  -.28550(8)  .0783(9) Uani d S 1 . . F
  F2  -.2482(5)  .2641(5)  -.21977(7)  .0668(5) Uani d . 1 . . F
  Na1  -.6667  -.3333  -.13370(4)  .0309(2) Uani d S 1 . . Na
  Na2  -.3333  .04815(18)  -.1667  .0499(4) Uani d S 1 . . Na
  O4  -.5922(2)  -.1134(2)  -.19064(6)  .0418(4) Uani d . 1 . . O
  H41  -.5676  -.1335  -.2193  .079(8) Uiso d R 1 . . H
  H42  -.5854  -.0383  -.2018  .079(8) 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
  Gd1  .02037(7)  .02037(7)  .01318(7)  .01019(3) 0 0
  O1  .0249(6)  .0249(6)  .0271(8)  .0074(7)  -.0050(4)  .0050(4)
  O2  .0272(6)  .0311(7)  .0242(5)  .0129(6)  -.0066(5)  .0015(5)
  O3  .0356(7)  .0447(8)  .0358(6)  .0163(7)  -.0160(6)  .0012(6)
  C1  .0255(8)  .0324(9)  .0302(8)  .0087(8)  -.0073(7)  .0028(8)
  C2  .0262(6)  .0287(17)  .0230(6)  .0155(7)  -.0041(5)  -.0021(7)
  B1  .0421(10)  .0421(10)  .0337(14)  .0211(5) 0 0
  F1  .1010(15)  .1010(15)  .0328(10)  .0505(7) 0 0
  F2  .0650(15)  .077(2)  .0740(9)  .0476(10)  -.0099(18)  .0011(19)
  Na1  .0321(3)  .0321(3)  .0284(4)  .01606(16) 0 0
  Na2  .0390(8)  .0519(7)  .0545(8)  .0195(4)  -.0020(7)  -.0010(3)
  O4  .0476(11)  .0552(10)  .0290(6)  .0304(8)  -.0060(6)  -.0082(7)
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
  Gd1 O2 6 2.3887(13) ?
  Gd1 O2 . 2.3887(13) ?
  Gd1 O2 2 2.3887(13) ?
  Gd1 O2 5 2.3887(13) ?
  Gd1 O2 3 2.3887(13) ?
  Gd1 O2 4 2.3887(13) ?
  Gd1 O1 . 2.490(2) ?
  Gd1 O1 2 2.490(2) ?
  Gd1 O1 3 2.490(2) ?
  O1 C1 . 1.420(2) ?
  O1 C1 4 1.420(2) ?
  O2 C2 . 1.265(2) ?
  O3 C2 . 1.238(2) ?
  O3 Na1 . 2.3585(16) ?
  O3 Na2 . 2.583(2) ?
  C1 C2 . 1.516(4) ?
  B1 F1 . 1.365(4) ?
  B1 F2 . 1.384(2) ?
  B1 F2 2_565 1.384(2) ?
  B1 F2 3_455 1.384(2) ?
  F2 Na2 . 2.358(4) ?
  Na1 O3 2_455 2.3585(16) ?
  Na1 O3 3_445 2.3585(16) ?
  Na1 O4 . 2.466(2) ?
  Na1 O4 2_455 2.466(2) ?
  Na1 O4 3_445 2.466(2) ?
  Na1 Na2 2_455 3.6120(11) ?
  Na1 Na2 . 3.6120(11) ?
  Na1 Na2 3_445 3.6120(11) ?
  Na2 O4 . 2.2985(18) ?
  Na2 O4 18_444 2.2985(18) ?
  Na2 F2 18_444 2.357(4) ?
  Na2 O3 18_444 2.583(2) ?
  Na2 Na1 16_554 3.6121(11) ?