#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000252.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_1000252
_chemical_name_systematic          'Diaquacopper diiron(III) octafluoride'
_chemical_formula_structural       '(Cu (H2 O)2) Fe2 F8'
_chemical_formula_sum            'Cu F8 Fe2 H4 O2'
_[local]_cod_chemical_formula_sum_orig 'H4 Cu F8 Fe2 O2'
_publ_section_title
;
Room-temperature structure of diaquaoctafluorocopper(II) diiron(III)
;
loop_
_publ_author_name
  'Leblanc, M'
  'Ferey, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                13
_journal_page_last                 15
_cell_length_a                     7.541(3)
_cell_length_b                     7.501(3)
_cell_length_c                     13.027(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90.52(4)
_cell_angle_gamma                  90
_cell_volume                       736.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   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
  Cu1   Cu2+   4 c 0.25 0.25 0. 1.  0 d
  Fe1   Fe3+   8 f 0.2500(1) 0.0449(1) 0.2526(1) 1.  0 d
  F1    F1-    8 f 0.3016(2) 0.2964(2) 0.2680(1) 1.  0 d
  F2    F1-    8 f 0.2536(2) 0.0752(2) 0.1065(1) 1.  0 d
  F3    F1-    8 f 0.2470(2) 0.0243(3) 0.3977(1) 1.  0 d
  F4    F1-    4 e 0. 0.0987(3) 0.25 1.  0 d
  F5    F1-    4 e 0. 0.4946(3) 0.25 1.  0 d
  O1    O2-    8 f 0.4934(3) 0.2500(3) 0.5014(2) 1.  2 d
  H1    H1+    8 f 0.420(6) 0.170(6) 0.461(3) 1.  0 d
  H2    H1+    8 f 0.073(6) 0.166(6) 0.458(3) 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
  Cu1   0.0136(1) 0.0045(1) 0.0003(1) 0.0169(2) 0.0001(1) 0.0128(1)
  Fe1   0.0073(1) 0.0007(1) 0.0006(1) 0.0070(1) 0.0001(1) 0.0101(1)
  F1    0.0166(5) -0.0003(5) -0.0024(5) 0.0064(5) 0.0007(4) 0.0331(8)
  F2    0.0306(7) 0.0051(5) 0.0001(5) 0.0206(7) 0.0003(6) 0.0112(5)
  F3    0.0312(8) 0.0024(5) 0.0003(5) 0.0252(7) 0.0008(6) 0.0107(5)
  F4    0.0070(6) 0. 0.0010(7) 0.0155(9) 0. 0.041(2)
  F5    0.0062(6) 0. 0.0002(7) 0.0172(9) 0. 0.036(2)
  O1    0.0183(7) -0.022(1) 0.0019(8) 0.042(2) -0.0006(8) 0.051(2)
_refine_ls_R_factor_all            0.036
_cod_database_code 1000252