#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000375.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_1000375
_chemical_name_systematic
;
Heptabarium bis(16-fluorotriferrate(III)) dihydrate
;
_chemical_formula_structural       'Ba7 (Fe3 F16)2 (H2 O)2'
_chemical_formula_sum            'Ba7 F32 Fe6 H4 O2'
_[local]_cod_chemical_formula_sum_orig 'H4 Ba7 F32 Fe6 O2'
_publ_section_title
;
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Calage, Y'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    621
_journal_year                      1995
_journal_page_first                1025
_journal_page_last                 1032
_cell_length_a                     17.02299(100)
_cell_length_b                     11.482(1)
_cell_length_c                     7.624(1)
_cell_angle_alpha                  90
_cell_angle_beta                   101.13(1)
_cell_angle_gamma                  90
_cell_volume                       1462.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   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
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   4 i 0.2644(1) 0. 0.1287(1) 1.  0 d
  Ba3   Ba2+   8 j 0.1407(1) 0.2946(1) 0.3026(1) 1.  0 d
  Fe1   Fe3+   4 i 0.1754(1) 0. 0.5445(1) 1.  0 d
  Fe2   Fe3+   8 j 0.1109(1) 0.2432(1) 0.7998(1) 1.  0 d
  F1    F1-    8 j 0.3852(2) 0.1312(2) 0.0323(4) 1.  0 d
  F2    F1-    8 j 0.4059(2) 0.1437(3) 0.3878(4) 1.  0 d
  F3    F1-    8 j 0.2767(1) 0.2413(3) 0.1884(4) 1.  0 d
  F4    F1-    8 j 0.1331(3) 0.1322(2) 0.9990(4) 1.  0 d
  F5    F1-    8 j 0.2383(2) 0.1171(3) 0.4548(4) 1.  0 d
  F6    F1-    8 j 0.0013(1) 0.2075(2) 0.7968(4) 1.  0 d
  F7    F1-    8 j 0.1104(2) 0.1198(3) 0.6193(5) 1.  0 d
  F8    F1-    4 i 0.2568(2) 0. 0.7600(5) 1.  0 d
  F9    F1-    4 i 0.1129(3) 0. 0.3083(6) 1.  0 d
  O10   O2-    4 i 0.4610(4) 0. 0.7342(9) 1.  2 d
  H1    H1+    8 j -1. -1. -1. 1.  0 dum
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
  Ba1   0.0084(2) 0. 0.0005(1) 0.0090(2) 0. 0.0132(2)
  Ba2   0.0121(1) 0. 0.0033(1) 0.0118(1) 0. 0.0135(1)
  Ba3   0.0120(1) -0.0016(1) 0.0018(1) 0.0208(1) -0.0020(1) 0.0130(1)
  Fe1   0.0113(3) 0. 0.0015(3) 0.0088(3) 0. 0.0079(3)
  Fe2   0.0109(2) -0.0009(2) 0.0032(2) 0.0103(2) -0.0003(2) 0.0104(2)
  F1    0.0249(13) -0.0032(10) 0.0085(10) 0.0165(12) -0.0057(10) 0.0174(12)
  F2    0.0378(17) 0.0119(13) 0.0098(12) 0.0309(16) 0.0112(12) 0.0176(13)
  F3    0.0128(11) -0.0042(10) 0.0067(10) 0.0247(13) -0.0010(11) 0.0192(12)
  F4    0.0130(11) -0.0004(9) 0.0007(10) 0.0165(12) 0.0107(11) 0.0245(13)
  F5    0.0245(13) -0.0095(11) 0.0010(11) 0.0234(14) 0.0050(11) 0.0192(13)
  F6    0.0103(10) 0.0017(9) 0.0031(10) 0.0183(12) 0.0025(11) 0.0274(14)
  F7    0.0234(14) 0.0103(13) -0.0043(14) 0.0372(19) -0.0300(17) 0.0431(20)
  F8    0.0204(18) 0. -0.0024(14) 0.0252(19) 0. 0.0093(15)
  F9    0.0213(19) 0. -0.0043(15) 0.0453(27) 0. 0.0134(18)
  O10   0.0364(32) 0. 0.020(3) 0.0302(30) 0. 0.0509(40)
_refine_ls_R_factor_all            0.023