#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000235.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_1000235
_chemical_name_systematic          'Diammonium pentafluoroaquoferrate(III)'
_chemical_formula_structural       '(N H4)2 Fe F5 (H2 O)'
_chemical_formula_sum            'F5 Fe H10 N2 O'
_[local]_cod_chemical_formula_sum_orig 'H10 F5 Fe N2 O'
_publ_section_title
;
Crystal Structure and Magnetic Characterization of (N H~4~)~2~ Fe F~5~
(H~2~ O)
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Plet, F'
  'Calage, Y'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    74
_journal_year                      1988
_journal_page_first                34
_journal_page_last                 38
_cell_length_a                     10.491(4)
_cell_length_b                     8.090(3)
_cell_length_c                     7.997(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       678.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.02(1)
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  Fe3+   3.000
  F1-   -1.000
  O2-   -2.000
  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-    8 d 0.3013(5) 0.0306(6) 0.0347(7) 1.  0 d
  Fe1   Fe3+   4 c 0. 0.2005(1) 0.25 1.  0 d
  F1    F1-    4 c 0. 0.4360(4) 0.25 1.  0 d
  F2    F1-    8 d 0.0509(3) 0.2012(4) 0.0216(4) 1.  0 d
  F3    F1-    8 d 0.1761(3) 0.1970(4) 0.3151(4) 1.  0 d
  O1    O2-    4 c 0. -0.0504(7) 0.25 1.  0 d
  H1    H1+    8 d 0.2609(60) -0.0646(56) -0.0234(77) 1.  0 d
  H2    H1+    8 d 0.2490(58) 0.0575(85) 0.1360(57) 1.  0 d
  H3    H1+    8 d 0.3196(62) 0.1239(56) -0.0419(68) 1.  0 d
  H4    H1+    8 d 0.3683(42) -0.0308(69) 0.0957(71) 1.  0 d
  H5    H1+    8 d -0.0110(61) -0.0930(72) 0.3606(37) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  N1    0.0372(31) 0.0054(30) 0.0035(27) 0.0372(38) 0.0093(32) 0.0335(35)
  Fe1   0.0313(7) 0. -0.0030(5) 0.0266(7) 0. 0.0259(7)
  F1    0.0417(26) 0. 0.0062(23) 0.0313(31) 0. 0.0377(27)
  F2    0.0606(21) -0.0031(15) 0.0029(16) 0.0441(21) -0.0062(19) 0.0341(21)
  F3    0.0374(19) 0.0132(17) -0.0116(15) 0.0552(21) -0.0111(19) 0.0539(24)
  O1    0.1531(68) 0. 0.0303(46) 0.0275(39) 0. 0.0287(43)
_refine_ls_R_factor_all            0.0272
_cod_database_code 1000235