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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008973.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_1008973
_chemical_name_systematic          'Cerium oxalate formate'
_chemical_formula_structural       'Ce (C2 O4) (H C O2)'
_chemical_formula_sum            'Ce H O6'
_[local]_cod_chemical_formula_sum_orig 'H Ce O6'
_publ_section_title
;
Two new families of lanthanide mixed-ligand complexes, oxalate-
carbonate and oxalate-formate: synthesis and and structure of (Ce (H2
O))2 (C2 O4)2 (C O3) * 2.5 H2 O
;
loop_
_publ_author_name
  'Romero, S'
  'Mosset, A'
  'Trombe, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    127
_journal_year                      1996
_journal_page_first                256
_journal_page_last                 266
_cell_length_a                     7.322(1)
_cell_length_b                     10.825(2)
_cell_length_c                     6.738(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       534.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  O2-   -2.000
  C2+    2.000
  C3+    3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ce1   Ce3+   4 c 0.21001(4) 0.25 0.12921(5) 1.  0 d
  O1    O2-    4 c 0.0454(6) 0.25 0.4652(7) 1.  0 d
  O2    O2-    4 c 0.0527(7) 0.25 0.7925(6) 1.  0 d
  O3    O2-    8 d 0.4207(4) 0.3781(3) 0.3551(5) 1.  0 d
  O4    O2-    8 d 0.2699(4) 0.5397(3) 0.4766(5) 1.  0 d
  C1    C2+    4 c 0.1237(8) 0.25 0.628(1) 1.  0 d
  C2    C3+    8 d 0.4092(5) 0.4779(4) 0.4536(6) 1.  0 d
  H1    H1+    4 c -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.0189
_cod_database_code 1008973