#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006105.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_1006105
_chemical_name_systematic
;
Rubidium dideuteriohydratopentachloroferrate(III)
;
_chemical_formula_structural       'Rb2 (Fe Cl5 (D2 O))'
_chemical_formula_sum            'Cl5 D2 Fe O Rb2'
_[local]_cod_chemical_formula_sum_orig 'D2 Cl5 Fe O Rb2'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
loop_
_publ_author_name
  'Gabas, M'
  'Palacio, F'
  'Rodriguez-Carvajal, J'
  'Visser, D'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    7
_journal_year                      1995
_journal_page_first                4725
_journal_page_last                 4738
_cell_length_a                     13.6798(2)
_cell_length_b                     9.8507(2)
_cell_length_c                     7.0069(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       944.2
_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
  Rb1+   1.000
  Fe3+   3.000
  Cl1-  -1.000
  O2-   -2.000
  D1+    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
  Rb1   Rb1+   8 d 0.3567(1) 0.4987(4) 0.1594(4) 1.  0 d
  Fe1   Fe3+   4 c 0.1149(2) 0.25 0.1931(4) 1.  0 d
  Cl1   Cl1-   4 c 0.2462(2) 0.25 0.4027(4) 1.  0 d
  Cl2   Cl1-   4 c 0.2236(2) 0.25 -0.0670(4) 1.  0 d
  Cl3   Cl1-   4 c 0.0066(2) 0.25 0.4623(4) 1.  0 d
  Cl4   Cl1-   8 d 0.1032(1) 0.4907(2) 0.1797(2) 1.  0 d
  O1    O2-    4 c -0.0020(4) 0.25 0.0124(8) 1.  2 d
  D1    D1+    8 d -0.0342(2) 0.3294(3) -0.0483(5) 1.  0 d
_refine_ls_R_factor_all            0.029
_cod_database_code 1006105