#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008972.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_1008972
_chemical_name_systematic
;
Bis(aquacerium) dioxalate carbonate 2.5-hydrate
;
_chemical_formula_structural       '(Ce (H2 O))2 (C2 O4)2 (C O3) (H2 O)2.5'
_chemical_formula_sum            'Ce2 H9 O15.5'
_[local]_cod_chemical_formula_sum_orig 'H9 Ce2 O15.5'
_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                     6.329(2)
_cell_length_b                     8.743(2)
_cell_length_c                     13.004(4)
_cell_angle_alpha                  105.59(2)
_cell_angle_beta                   90.47(3)
_cell_angle_gamma                  105.13(2)
_cell_volume                       666.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  O2-   -2.000
  C3+    3.000
  C4+    4.000
  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+   2 i 0.06026(3) 0.03013(2) 0.25725(2) 1.  0 d
  Ce2   Ce3+   2 i 0.30963(3) 0.66699(2) 0.07528(2) 1.  0 d
  O1    O2-    2 i 0.2649(5) 0.3183(4) 0.2837(2) 1.  0 d
  O2    O2-    2 i 0.3358(5) 0.5412(4) 0.2240(3) 1.  0 d
  O3    O2-    2 i -0.0551(5) 0.1616(4) 0.1261(2) 1.  0 d
  O4    O2-    2 i 0.0073(5) 0.3865(3) 0.0675(2) 1.  0 d
  O5    O2-    2 i 0.4806(5) 0.2015(3) 0.0555(2) 1.  0 d
  O6    O2-    2 i 0.3290(5) -0.0283(3) 0.1030(2) 1.  0 d
  O7    O2-    2 i 0.1857(6) 0.1479(5) 0.4542(2) 1.  0 d
  O8    O2-    2 i 0.1418(7) 0.1282(5) 0.6209(3) 1.  0 d
  O9    O2-    2 i 0.6619(4) 0.5693(3) 0.0761(2) 1.  0 d
  O10   O2-    2 i 0.9870(4) 0.7310(3) 0.1601(2) 1.  0 d
  O11   O2-    2 i 0.7031(5) 0.8307(3) 0.1602(2) 1.  0 d
  O12   O2-    2 i 0.3607(5) 0.8971(4) 0.2936(3) 1.  2 d
  O13   O2-    2 i -0.2322(6) 0.1710(5) 0.3379(3) 1.  2 d
  O14   O2-    2 i 0.7775(8) 0.4766(6) 0.3072(5) 1.  2 d
  O15   O2-    2 i -0.183(1) 0.2885(9) 0.5637(6) 0.5  2 d
  O16   O2-    2 i -0.357(1) 0.258(1) 0.5433(6) 0.5  2 d
  O17   O2-    2 i -0.464(1) 0.457(1) 0.5121(6) 0.5  2 d
  C1    C3+    2 i 0.2326(6) 0.3961(5) 0.2191(3) 1.  0 d
  C2    C3+    2 i 0.0433(6) 0.3057(5) 0.1295(3) 1.  0 d
  C3    C3+    2 i 0.4460(6) 0.0512(5) 0.0455(3) 1.  0 d
  C4    C3+    2 i 0.0937(8) 0.0805(7) 0.5216(3) 1.  0 d
  C5    C4+    2 i 0.7854(6) 0.7080(4) 0.1310(3) 1.  0 d
  H1    H1+    2 i -1. -1. -1. 9.  0 dum
_refine_ls_R_factor_all            0.0186
_cod_database_code 1008972