#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9017479
loop_
_publ_author_name
'Ollendorff, W.'
'Weigel, F.'
_publ_section_title
;
 The crystal structure of some lanthanide oxalate decahydrates,
 Ln2(C2O4)3*10H2O, with Ln = La, Ce, Pr, and Nd
;
_journal_name_full               'Inorganic and Nuclear Chemistry Letters'
_journal_page_first              263
_journal_page_last               269
_journal_volume                  5
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C3 H9.3 Ce O10.65'
_chemical_name_mineral           Deveroite-(Ce)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.347
_cell_length_b                   9.63
_cell_length_c                   10.392
_cell_volume                     1033.143
_database_code_amcsd             0019971
_exptl_crystal_density_diffrn    2.288
_cod_data_source_file            inputs/fixed/downloads/15/15242.cif
_cod_data_source_block           15242
_cod_original_formula_sum        'Ce C3 O10.65 H9.3'
_cod_database_code               9017479
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ce 0.31090 0.45320 0.66880 1.00000 0.02660 Ce 0
C1 -0.00220 0.45290 0.43890 1.00000 0.01621 C 0
C2 0.44520 0.48070 0.42280 1.00000 0.03040 C 0
C3 0.46370 0.56730 0.99610 1.00000 0.02609 C 0
O1 0.11360 0.56890 0.66530 1.00000 0.02381 O 0
O2 0.10920 0.39440 0.45900 1.00000 0.03040 O 0
O3 0.34000 0.44170 0.42760 1.00000 0.02748 O 0
O4 0.47030 0.47150 0.32700 1.00000 0.03154 O 0
O5 0.37040 0.60390 0.87970 1.00000 0.04901 O 0
O6 0.49020 0.35520 0.88870 1.00000 0.03483 O 0
Wat7 0.20340 0.30090 0.80120 1.00000 0.06105 O 2
Wat8 0.29220 0.70050 0.58010 1.00000 0.04825 O 2
Wat9 0.32680 0.30110 0.10460 1.00000 0.05636 O 2
Wat10 0.05970 0.45050 -0.00090 1.00000 0.01267 O 2
Wat11 0.07400 0.69400 0.28600 0.65000 0.09398 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:15+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019971
