#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2102161.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_2102161
loop_
_publ_author_name
'Bataille, Thierry'
'Lou\"er, Daniel'
_publ_section_title
;
 Powder and single-crystal X-ray diffraction study of the structure of
 [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              998
_journal_page_last               1002
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Y2 (H2 O)2 (C2 O4) (C O3)2'
_chemical_formula_sum            'C4 H4 O12 Y2'
_chemical_formula_weight         421.876
_chemical_name_common            'yttrium oxalate-carbonate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.8177(7)
_cell_length_b                   14.943(1)
_cell_length_c                   9.4845(7)
_cell_volume                     1108.0(1)
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.526
_[local]_cod_data_source_file    an0567.cif
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Y1 0.0000 0.2932(5) 0.2500
Y2 0.5000 0.2074(5) 0.2500
C1 0.400(1) 0.007(1) 0.253(5)
O11 0.331(2) -0.0710(9) 0.246(3)
O12 0.334(3) 0.0815(9) 0.283(2)
C2 0.692(1) 0.225(1) 0.503(2)
O21 0.747(2) 0.263(1) 0.387(1)
O22 0.5498(9) 0.1851(6) 0.505(2)
O23 0.770(2) 0.237(1) 0.623(1)
OW1 0.0000 0.143(3) 0.2500
OW2 0.5000 0.371(3) 0.2500