#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1007188.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_1007188
_chemical_name_systematic          'Telluric acid urea (1/2)'
_chemical_formula_structural       'Te (O H)6 (C O (N H2)2)2'
_chemical_formula_sum              'H14 N4 O8 Te'
_publ_section_title
;
Determination des liaisons hydrogene dans le compose d'addition uree-
acide tellurique: Te(OH)~6~2CO(NH~2~)~2~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M-T'
  'Durif, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_coden_ASTM                CRAMED
_journal_volume                    309
_journal_year                      1989
_journal_page_first                25
_journal_page_last                 28
_cell_length_a                     14.815(8)
_cell_length_b                     8.882(5)
_cell_length_c                     10.020(5)
_cell_angle_alpha                  90
_cell_angle_beta                   129.15(5)
_cell_angle_gamma                  90
_cell_volume                       1022.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  O2-   -2.000
  C4+    4.000
  N3-   -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
  Te1   Te6+   4 e 0. 0.43225(2) 0.25 1.  0 d
  O1    O2-    8 f 0.1185(1) 0.4282(2) 0.4966(1) 1.  0 d
  O2    O2-    8 f 0.0788(1) 0.2864(2) 0.2178(1) 1.  0 d
  O3    O2-    8 f 0.0814(1) 0.5888(2) 0.2350(1) 1.  0 d
  O4    O2-    8 f 0.1612(1) 0.0338(2) 0.3907(1) 1.  0 d
  C1    C4+    8 f 0.1429(1) -0.0208(2) 0.4888(2) 1.  0 d
  N1    N3-    8 f 0.1269(2) -0.1674(2) 0.4900(2) 1.  2 d
  N2    N3-    8 f 0.1404(1) 0.0685(3) 0.5929(2) 1.  2 d
  H1    H1+    8 f 0.811(3) 0.460(4) 0.964(4) 1.  0 d
  H2    H1+    8 f 0.395(2) 0.734(4) 0.201(3) 1.  0 d
  H3    H1+    8 f 0.896(3) 0.560(4) 0.318(4) 1.  0 d
  H4    H1+    8 f 0.396(2) 0.307(4) 0.953(3) 1.  0 d
  H5    H1+    8 f 0.113(3) 0.245(4) 0.891(4) 1.  0 d
  H6    H1+    8 f 0.863(2) 0.957(4) 0.320(3) 1.  0 d
  H7    H1+    8 f 0.851(3) 0.164(6) 0.906(1) 1.  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1007188