#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004024.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_1004024
_chemical_name_systematic          'Diammonium oxotetrafluorotitanate'
_chemical_formula_structural       '(N H4)2 (Ti F4 O)'
_chemical_formula_sum            'F4 H8 N2 O Ti'
_[local]_cod_chemical_formula_sum_orig 'H8 F4 N2 O Ti'
_publ_section_title
;
Synthesis and structure determination of (N H4)2 Ti F4 O
;
loop_
_publ_author_name
  'Patarin, J'
  'Marcuccilli-Hoffner, F'
  'Kessler, H'
  'Daniels, P'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                501
_journal_page_last                 511
_cell_length_a                     6.3245(1)
_cell_length_b                     7.5422(1)
_cell_length_c                     11.0095(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90.12(2)
_cell_angle_gamma                  90
_cell_volume                       525.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  O2-   -2.000
  F1-   -1.000
  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
  Ti1   Ti4+   2 a 0. 0. 0. 1.  0 d
  Ti2   Ti4+   2 d 0.5 0.5 0.5 1.  0 d
  O1    O2-    2 e 0.0769(4) 0.25 0.0126(3) 1.  0 d
  O2    O2-    2 e 0.5751(4) 0.25 0.4874(3) 1.  0 d
  F1    F1-    4 f 0.2285(2) 0.0496(2) 0.4359(2) 1.  0 d
  F2    F1-    4 f 0.7286(2) 0.0496(2) 0.0643(2) 1.  0 d
  F3    F1-    4 f 0.8928(3) 0.0338(2) 0.8407(1) 1.  0 d
  F4    F1-    4 f 0.3931(3) 0.4660(2) 0.6593(1) 1.  0 d
  N1    N3-    2 e 0.4216(6) 0.25 0.1943(4) 1.  4 d
  N2    N3-    2 e 0.9205(6) 0.25 0.3041(4) 1.  4 d
  N3    N3-    2 e 0.5070(6) 0.25 0.8624(4) 1.  4 d
  N4    N3-    2 e 0.0076(5) 0.25 0.6390(3) 1.  4 d
  H1    H1+    4 f 0.436(7) 0.153(6) 0.244(5) 1.  0 d
  H2    H1+    2 e 0.537(12) 0.25 0.158(7) 1.  0 d
  H3    H1+    2 e 0.279(11) 0.25 0.153(6) 1.  0 d
  H4    H1+    4 f -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.036
_cod_database_code 1004024