#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100243.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_2100243
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  246
_journal_page_last  249
_publ_section_title
;
Preparation, crystal structure and magnetic properties of the high-pressure
phase MnReO4 with wolframite-type structure
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/c'
loop_
_publ_author_name
  'Bramnik, Kirill G.'
  'Ehrenberg, Helmut'
  'Buhre, Stephan'
  'Fuess, Hartmut'
_chemical_formula_sum  'Mn O4 Re'
_chemical_formula_weight  305.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
_cell_length_a  4.8022(5)
_cell_length_b  5.6318(6)
_cell_length_c  5.0803(6)
_cell_angle_alpha  90.00
_cell_angle_beta  92.762(9)
_cell_angle_gamma  90.00
_cell_volume  137.24(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  304.0(10)
_exptl_crystal_density_diffrn  7.384
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Re1 0.0000 0.16966(10) 0.2500 0.0067(4) Uani d S 1 . . Re
  Mn1 0.5000 0.6811(4) 0.2500 0.0082(5) Uani d S 1 . . Mn
  O1 0.2078(16) 0.1056(14) 0.9375(15) 0.0076(15) Uani d . 1 . . O
  O2 0.2595(18) 0.3712(13) 0.3881(16) 0.0092(16) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Re1 0.0069(5) 0.0060(4) 0.0074(4) 0.000 0.0013(2) 0.000
  Mn1 0.0077(13) 0.0081(12) 0.0091(12) 0.000 0.0038(10) 0.000
  O1 0.007(4) 0.009(3) 0.006(3) -0.005(3) 0.001(3) 0.001(3)
  O2 0.016(4) 0.005(3) 0.007(3) -0.004(3) 0.005(3) 0.000(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Re1 O2 . 1.803(8) ?
  Re1 O2 2 1.803(8) ?
  Re1 O1 2_556 1.949(7) ?
  Re1 O1 1_554 1.949(7) ?
  Re1 O1 3_556 2.053(8) ?
  Re1 O1 4 2.053(8) ?
  Re1 Re1 3 3.1787(7) ?
  Re1 Re1 3_556 3.1787(7) ?
  Mn1 O1 4_565 2.109(7) ?
  Mn1 O1 3_666 2.109(7) ?
  Mn1 O2 4_565 2.144(9) ?
  Mn1 O2 3_666 2.144(9) ?
  Mn1 O2 . 2.225(8) ?
  Mn1 O2 2_655 2.225(8) ?
  O1 Re1 1_556 1.949(7) ?
  O1 Re1 3_556 2.053(8) ?
  O1 Mn1 3_666 2.109(7) ?
  O2 Mn1 3_666 2.144(9) ?
_cod_database_code 2100243