#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008532.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_1008532
_chemical_name_systematic
;
Dithallium catena-pentafluoromanganate(III) hydrate
;
_chemical_formula_structural       'Tl2 (Mn F5) (H2 O)'
_chemical_formula_sum              'H2 F5 Mn O Tl2'
_publ_section_title
;
A new linear chain compound: crystal and magnetic structures of
Tl~2~MnF~5~.H~2~O
;
loop_
_publ_author_name
  'Nunez, P'
  'Tressaud, A'
  'Darriet, J'
  'Hagenmuller, P'
  'Hahn, G'
  'Frenzen, G'
  'Massa, W'
  'Babel, D'
  'Boireau, A'
  'Soubeyroux, J L'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    31
_journal_year                      1992
_journal_page_first                770
_journal_page_last                 774
_cell_length_a                     9.688(2)
_cell_length_b                     8.002(1)
_cell_length_c                     8.339(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       646.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.93
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  Mn3+   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
  Tl1   Tl1+   8 g 0.20826(7) 0.29754(10) 0.25 1.  0 d
  Mn1   Mn3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    4 c 0. -0.0006(23) 0.25 1.  0 d
  F2    F1-    8 e 0.1876(8) 0. 0. 1.  0 d
  F3    F1-    8 f 0. 0.2305(12) 0.0043(14) 1.  0 d
  O1    O2-    4 c 0.5 0.0507(22) 0.25 1.  2 d
  H1    H1+    8 f 0.5 0.1118 0.1666 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
  Tl1   0.0252(3) -0.0059(4) 0. 0.0232(3) 0. 0.0235(3)
  Mn1   0.0141(16) 0. 0. 0.0092(16) 0.0007(14) 0.0116(15)
  F1    0.057(11) 0. 0. 0.056(11) 0. 0.008(7)
  F2    0.028(5) 0. 0. 0.034(6) 0.013(5) 0.032(5)
  F3    0.043(5) 0. 0. 0.022(6) 0.003(5) 0.029(4)
  O1    0.053(13) 0. 0. 0.025(11) 0. 0.026(11)
_refine_ls_R_factor_all            0.034