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#$Date: 2017-01-30 17:06:40 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/21/2102161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102161
loop_
_publ_author_name
'Bataille, Thierry'
'Louër, Daniel'
_publ_section_title
;
 Powder and single-crystal X-ray diffraction study of the structure of
 [Y(H₂O)]₂(C₂O₄)(CO₃)₂
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              998
_journal_page_last               1002
_journal_paper_doi               10.1107/S0108768100010004
_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'
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_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
_cod_data_source_file            an0567.cif
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_database_code               2102161
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Y1 Y 0.0000 0.2932(5) 0.2500 0
Y2 Y 0.5000 0.2074(5) 0.2500 0
C1 C 0.400(1) 0.007(1) 0.253(5) 0
O11 O 0.331(2) -0.0710(9) 0.246(3) 0
O12 O 0.334(3) 0.0815(9) 0.283(2) 0
C2 C 0.692(1) 0.225(1) 0.503(2) 0
O21 O 0.747(2) 0.263(1) 0.387(1) 0
O22 O 0.5498(9) 0.1851(6) 0.505(2) 0
O23 O 0.770(2) 0.237(1) 0.623(1) 0
OW1 O 0.0000 0.143(3) 0.2500 2
OW2 O 0.5000 0.371(3) 0.2500 2
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'
