#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000413.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_1000413
_chemical_name_systematic          'Triguanidinium hexafluoroferrate(III)'
_chemical_formula_structural       '(C (N H2)3)3 (Fe F6)'
_chemical_formula_sum              'H18 F6 Fe N9'
_publ_section_title
;
Crystal structure and magnetic characterization of (C (N H2)3)3 Fe F6
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Plet, F'
  'Calage, Y'
  'DePape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    69
_journal_year                      1987
_journal_page_first                76
_journal_page_last                 80
_cell_length_a                     14.130(5)
_cell_length_b                     14.130(5)
_cell_length_c                     14.130(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2821.2
_cell_formula_units_Z              8
_exptl_crystal_density_meas        1.64(0)
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  C4+    4.000
  Fe3+   3.000
  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
  C1    C4+   24 d 0.2648(5) 0.2511(9) 0.0263(6) 1.  0 d
  Fe1   Fe3+   4 b 0.5 0.5 0.5 1.  0 d
  Fe2   Fe3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-   24 d 0.8670(5) 0.0267(6) 0.4795(5) 1.  0 d
  F2    F1-   24 d 0.5286(5) 0.3683(5) 0.0237(5) 1.  0 d
  N1    N3-   24 d 0.2179(6) 0.3319(6) 0.0385(7) 1.  0 d
  N2    N3-   24 d 0.3600(5) 0.2532(8) 0.0231(6) 1.  0 d
  N3    N3-   24 d 0.2199(6) 0.1692(7) 0.0153(6) 1.  0 d
  H1    H1+   24 d 0.2649 0.3847 0.0199 1.  0 d
  H2    H1+   24 d 0.1433 0.337 0.0194 1.  0 d
  H3    H1+   24 d 0.1451 0.1705 0.0028 1.  0 d
  H4    H1+   24 d 0.2604 0.1178 -0.0178 1.  0 d
  H5    H1+   24 d 0.3852 0.1848 0.0107 1.  0 d
  H6    H1+   24 d 0.3883 0.317 0.0041 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
  C1    0.0224(51) -0.0078(92) -0.0005(33) 0.0290(41) 0.0110(73) 0.0420(51)
  Fe1   0.0242(42) 0.0012(10) 0.0012(10) 0.0242(42) 0.0012(10) 0.0242(42)
  Fe2   0.0071(25) .0000(8) .0000(8) 0.0071(25) .0000(8) 0.0071(25)
  F1    0.0163(40) 0.0046(32) -0.0005(29) 0.0344(35) -0.0046(39) 0.0284(41)
  F2    0.0292(32) 0.0037(33) -0.0059(41) 0.0161(40) 0.0009(31) 0.0292(37)
  N1    0.0372(68) 0.0079(42) 0.0066(45) 0.0142(53) 0.0001(47) 0.0479(55)
  N2    0.0200(33) 0.0128(71) 0.0026(33) 0.0362(39) 0.0017(61) 0.0617(63)
  N3    0.0353(64) -0.0083(40) -0.0005(45) 0.0264(59) -0.0055(43) 0.0494(62)
_refine_ls_R_factor_all            0.0409