#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000441.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_1000441
_chemical_name_systematic
;
Distrontium pentfluoroferrate(III) aquapentafluoroferrate(III)
;
_chemical_formula_structural       'Sr2 (Fe F5) (Fe (H2 O) F5)'
_chemical_formula_sum            'F10 Fe2 H2 O Sr2'
_[local]_cod_chemical_formula_sum_orig 'H2 F10 Fe2 O Sr2'
_publ_section_title
;
Sr2 Fe2 F10 . (H2 O), the first hydrated strontium iron(III) fluoride
;
loop_
_publ_author_name
  'Le=Meins, J-M'
  'Hemon-Ribaud, A'
  'Courbion, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    53
_journal_year                      1997
_journal_page_first                1165
_journal_page_last                 1166
_cell_length_a                     7.848(2)
_cell_length_b                     19.86699(400)
_cell_length_c                     10.773(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1679.7
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C m c a'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2-y,1/2+z'
  'x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,y,1/2-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  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
  Sr1   Sr2+   8 e 0.25 0.28088(2) 0.25 1.  0 d
  Sr2   Sr2+   8 f 0. 0.11917(3) 0.45274(5) 1.  0 d
  Fe1   Fe3+   8 e 0.25 0.46627(4) 0.25 1.  0 d
  Fe2   Fe3+   8 f 0. 0.18264(4) 0.06392(8) 1.  0 d
  F1    F1-   16 g 0.1994(3) 0.39572(11) 0.1356(2) 1.  0 d
  F2    F1-   16 g 0.2403(3) 0.18836(11) 0.0780(2) 1.  0 d
  F3    F1-   16 g 0.2919(3) 0.03352(11) 0.1268(3) 1.  0 d
  F4    F1-    8 f 0. 0.3010(2) 0.3880(3) 1.  0 d
  F5    F1-    8 f 0. 0.1800(2) 0.2468(4) 1.  0 d
  F6    F1-    8 f 0. 0.4704(2) 0.2890(4) 1.  0 d
  F7    F1-    8 f 0. 0.28067(15) 0.1019(3) 1.  0 d
  O1    O2-    8 f 0. 0.0841(2) 0.0472(4) 1.  0 d
  H1    H1+   16 g 0.098(3) 0.0527(19) 0.083(4) 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
  Sr1   0.0069(2) 0. -0.0007(2) 0.0114(2) 0. 0.0109(2)
  Sr2   0.0068(2) 0. 0. 0.0083(2) -0.0006(2) 0.0093(2)
  Fe1   0.0080(3) 0. -0.0013(3) 0.0066(3) 0. 0.0097(4)
  Fe2   0.0073(3) 0. 0. 0.0079(3) 0.0002(3) 0.0082(3)
  F1    0.0144(11) 0.0008(10) -0.002(1) 0.0124(9) -0.0025(9) 0.0141(11)
  F2    0.0077(10) 0.0013(9) 0.0001(11) 0.0145(10) -0.0032(10) 0.0211(12)
  F3    0.0137(11) -0.0024(10) -0.0006(11) 0.0166(10) 0.0107(11) 0.0265(14)
  F4    0.014(2) 0. 0. 0.016(2) -0.0024(13) 0.010(2)
  F5    0.018(2) 0. 0. 0.020(2) 0.002(2) 0.0107(14)
  F6    0.0094(15) 0. 0. 0.017(2) -0.001(2) 0.020(2)
  F7    0.0074(14) 0. 0. 0.0088(14) -0.0009(13) 0.015(2)
  O1    0.014(2) 0. 0. 0.0054(14) 0.003(2) 0.023(2)
_refine_ls_R_factor_all            0.0772