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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000441.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
loop_
_publ_author_name
'Le Meins, J-M'
'Hemon-Ribaud, A'
'Courbion, G'
_publ_section_title
;
Sr2 Fe2 F10 . (H2 O), the first hydrated strontium iron(III) fluoride
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1165
_journal_page_last               1166
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Sr2 (Fe F5) (Fe (H2 O) F5)'
_chemical_formula_sum            'F10 Fe2 H2 O Sr2'
_chemical_name_systematic
;
Distrontium pentfluoroferrate(III) aquapentafluoroferrate(III)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.848(2)
_cell_length_b                   19.86699(400)
_cell_length_c                   10.773(3)
_cell_volume                     1679.7
_refine_ls_R_factor_all          0.0772
_cod_original_formula_sum        'H2 F10 Fe2 O Sr2'
_cod_database_code               1000441
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_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_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
