#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200257.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_2200257
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i32
_journal_page_last  i34
_publ_section_title
;
Trigonal Na~4~[UO~2~(CO~3~)~3~]
;
loop_
_publ_author_name
  " C\'isa\<rov\'a, Ivana"
  "Sk\'ala, Roman"
  'Ondru\<s, Petr'
  "Dr\'abek, Milan"
_chemical_formula_moiety  '4Na 1+, C O11 U1 1-'
_chemical_formula_sum  'C3 Na4 O11 U'
_chemical_formula_iupac  'Na4 [U O2 (C O3)3]'
_chemical_formula_weight  542.02
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P -3 c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x-y, -y, -z+1/2'
  '-x, -x+y, -z+1/2'
  'y, x, -z+1/2'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+y, y, z-1/2'
  'x, x-y, z-1/2'
  '-y, -x, z-1/2'
_cell_length_a  9.3380(2)
_cell_length_b  9.3380(2)
_cell_length_c  12.8170(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  967.89(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.720
_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
  U1  .3333  .6667  .130224(17)  .01212(18) Uani d S 1 . . U
  Na1  .0000  .0000  .0000  .0221(12) Uani d S 1 . . Na
  Na2  .0000  .0000  .2500  .0229(12) Uani d S 1 . . Na
  Na3  -.1233(3)  .5688(2)  .12367(17)  .0295(5) Uani d . 1 . . Na
  C1  .0741(6)  .3279(5)  .1280(3)  .0171(9) Uani d . 1 . . C
  O11  .0462(5)  .4509(4)  .1186(3)  .0274(8) Uani d . 1 . . O
  O12  .2299(5)  .3771(5)  .1436(3)  .0283(8) Uani d . 1 . . O
  O13  -.0358(4)  .1805(4)  .1219(3)  .0235(8) Uani d . 1 . . O
  O1  .3333  .6667  .2714(6)  .0228(15) Uani d S 1 . . O
  O2  .3333  .6667  -.0110(6)  .0214(15) Uani d S 1 . . 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
  U1  .0117(3)  .011  .0136(2)  .005  .000  .000
  Na1  .021(2)  .021  .024(3)  .010  .000  .000
  Na2  .025(3)  .023  .020(3)  .012  .000  .000
  Na3  .0174(10)  .0182(10)  .0522(13)  .0085(9)  -.0029(9)  .0014(9)
  C1  .014(2)  .014(2)  .021(2)  .0051(18)  .0039(17)  .0022(17)
  O11  .0211(18)  .0138(17)  .048(2)  .0092(14)  .0001(16)  .0017(15)
  O12  .0125(16)  .0139(17)  .057(2)  .0058(14)  .0012(16)  .0022(17)
  O13  .0149(17)  .0122(16)  .040(2)  .0042(14)  .0005(14)  -.0015(14)
  O1  .023(3)  .025  .022(3)  .012  .000  .000
  O2  .026(4)  .024  .013(3)  .012  .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
  U1 O1 . 1.809(8) yes
  U1 O2 . 1.810(7) yes
  U1 O12 . 2.379(4) yes
  U1 O12 3_565 2.380(4) ?
  U1 O12 2_665 2.380(4) ?
  U1 O11 3_565 2.422(4) ?
  U1 O11 . 2.422(4) yes
  U1 O11 2_665 2.422(4) ?
  U1 C1 3_565 2.865(4) ?
  U1 C1 . 2.865(4) ?
  U1 C1 2_665 2.865(4) ?
  U1 Na3 5 3.784(2) ?
  Na1 O13 9 2.440(3) ?
  Na1 O13 8 2.440(3) ?
  Na1 O13 . 2.440(3) yes
  Na1 O13 7 2.440(3) ?
  Na1 O13 2 2.440(3) ?
  Na1 O13 3 2.440(3) ?
  Na1 Na2 7 3.2042 ?
  Na1 Na2 . 3.2043 ?
  Na1 Na3 8_445 3.926(2) ?
  Na1 Na3 7_565 3.926(2) ?
  Na1 Na3 3_455 3.926(2) ?
  Na1 Na3 2_665 3.926(2) ?
  Na2 O13 2 2.492(4) ?
  Na2 O13 3 2.492(4) ?
  Na2 O13 4 2.492(4) ?
  Na2 O13 5 2.492(4) ?
  Na2 O13 6 2.492(4) ?
  Na2 O13 . 2.492(4) yes
  Na2 Na1 4 3.2043 ?
  Na2 Na3 3_455 3.940(2) ?
  Na2 Na3 1_545 3.940(2) ?
  Na2 Na3 6_455 3.940(2) ?
  Na2 Na3 2_665 3.940(2) ?
  Na3 O12 3_565 2.287(4) yes
  Na3 O13 2_565 2.320(4) yes
  Na3 O11 . 2.338(4) yes
  Na3 O1 4_565 2.486(5) yes
  Na3 O2 7_565 2.541(5) yes
  Na3 C1 2_565 3.092(5) ?
  Na3 Na3 2_565 3.620(4) ?
  Na3 Na3 3_455 3.620(4) ?
  Na3 U1 4_565 3.784(2) ?
  Na3 Na3 5 3.803(4) ?
  Na3 U1 7_565 3.868(2) ?
  C1 O13 . 1.242(5) yes
  C1 O12 . 1.303(7) yes
  C1 O11 . 1.304(6) yes
  C1 Na3 3_455 3.092(5) ?
  O12 Na3 2_665 2.287(4) ?
  O13 Na3 3_455 2.320(4) ?
  O1 Na3 5 2.486(5) ?
  O1 Na3 6_565 2.486(5) ?
  O1 Na3 4_665 2.486(5) ?
  O2 Na3 7_565 2.541(5) ?
  O2 Na3 9_665 2.541(5) ?
  O2 Na3 8 2.541(5) ?