#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000446.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_1000446
_chemical_name_systematic
;
Diammonium catena-pentafluoroferrate(III) - $-beta
;
_chemical_formula_structural       '(N H4)2 (Fe F5)'
_chemical_formula_sum            'F5 Fe H8 N2'
_[local]_cod_chemical_formula_sum_orig 'H8 F5 Fe N2'
_publ_section_title
;
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
;
loop_
_publ_author_name
  'Croguennec, L'
  'Deniard, P'
  'Brec, R'
  'Couzi, M'
  'Sourisseau, C'
  'Fourquet, J L'
  'Calage, Y'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    131
_journal_year                      1997
_journal_page_first                189
_journal_page_last                 197
_cell_length_a                     6.3269(5)
_cell_length_b                     7.6076(2)
_cell_length_c                     10.9802(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       528.5
_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
  N3-   -3.000
  Fe3+   3.000
  F1-   -1.000
  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
  N1    N3-    4 c 0.442(4) 0.25 0.198(3) 1.  4 d
  N2    N3-    4 c 0.512(4) 0.25 0.854(3) 1.  4 d
  Fe1   Fe3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    4 c 0.081(1) 0.25 -0.002(2) 1.  0 d
  F2    F1-    8 d 0.225(2) 0.045(1) 0.442(1) 1.  0 d
  F3    F1-    8 d 0.102(2) 0.546(2) 0.163(1) 1.  0 d
  H1    H1+    8 d 0.426(7) 0.3573 0.872(8) 1.  0 d
  H2    H1+    4 c 0.64(1) 0.25 0.90(1) 1.  0 d
  H3    H1+    4 c 0.55(2) 0.25 0.766(5) 1.  0 d
  H4    H1+    8 d -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.013