#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8100913.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_8100913
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year     2001
_publ_section_title
;
Tin octa-\m-chloro-hexachloro-octahedro-molybdate(II)
Sn((Mo~6~Cl~8~)Cl~6~).
;
loop_
_publ_author_name
  'Flemstr\"om, A'
'Lidin, S'
_cell_length_a  12.952
_cell_length_b  12.952
_cell_length_c  12.952
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2172.754
_cell_measurement_radiation  'Mo K\a'
_cell_measurement_temperature  293
_cell_measurement_wavelength  0.71073
_cell_formula_units_Z  4
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'Pn3-'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,z'
  'x,1/2-y,1/2-z'
  'z,x,y'
  '1/2-x,y,1/2-z'
  '1/2-z,1/2-x,y'
  'z,1/2-x,1/2-y'
  '1/2-z,x,1/2-y'
  'y,z,x'
  '1/2-y,1/2-z,x'
  'y,1/2-z,1/2-x'
  '1/2-y,z,1/2-x'
  '-x,-y,-z'
  '1/2+x,1/2+y,-z'
  '-x,1/2+y,1/2+z'
  '-z,-x,-y'
  '1/2+x,-y,1/2+z'
  1/2+z,1/2+x,-y'
  '-z,1/2+x,1/2+y'
  '1/2+z,-x,1/2+y'
  '-y,-z,-x'
  '1/2+y,1/2+z,-x'
  '-y,1/2+z,1/2+x'
  '1/2+y,-z,1/2+x'
_chemical_formula_structural  'Sn((Mo6 Cl8)Cl6).
_chemical_formula_sum  'CL14 Mo6 Sn'
_chemical_formula_weight  11190.63
_exptl_crystal_density_diffrn  3.729
_reflns_limit_h_min  0
_reflns_limit_h_max  11
_reflns_limit_k_min  0
_reflns_limit_k_max  12
_reflns_limit_l_min  1
_reflns_limit_l_max  17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_occupancy
Mo  Mo 0.864932  0.028295  0.963684  0.023534  24 h  1
Sn  Sn 0.5  0.5  0.5  0.0292(4)  4 c  1
Cl1 Cl 0.1363(4)  0.1363(4)  0.1363(4)  0.0384(14)  8 e  1
Cl2 Cl 0.3776(4)  0.6883(4)  0.9337(4)  0.0303(17)  24 h  1
Cl3 Cl 0.5891(5)  0.8133(4)  0.0698(5)  0.044(2)  24 h  1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_adp_type
_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
Mo  Mo Uani  0.020118  0.026552  0.023933  -0.000732
  -0.001628  0.001441
Sn  Sn Uani  0.0292(8)  0.0292(8)  0.0292(8)  0.0010(8)
  0.0010(8)  0.0010(8)
Cl1 Cl Uani  0.038(2)  0.038(2)  0.038(2)  -0.008(2)
  -0.008(2)  -0.008(2)
Cl2 Cl Uani  0.030(3)  0.031(3)  0.030(3)  0.009(2)
  -0.003(2)  0.002(2)
Cl3 Cl Uani  0.044(4)  0.020(2)  0.068(5)  -0.004(2)
  -0.010(3)  -0.006(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo  Mo  2.610(2)  .  4_546
Mo  Mo  2.617(2)  .  16_766
Mo  Mo  2.610(2)  .  9_645
Mo  Mo  2.617(2)  .  21_667
Mo  Cl1  2.494(6)  .  13_656
Mo  Cl2  2.467(6)  .  14_547
Mo  Cl2  2.480(6)  .  7_556
Mo  Cl2  2.490(6)  .  12_646
Mo  Cl3  2.467(6)  .  12_656
Sn  Cl3  2.828(6)  .  3_565
Sn  Cl3  2.828(6)  .  15_645
Sn  Cl3  2.828(6)  .  8_556
Sn  Cl3  2.828(6)  .  20_564
Sn  Cl3  2.828(6)  .  10_655
Sn  Cl3  2.828(6)  .  22_456