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#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/27/2002778.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_2002778
_chemical_name_systematic
;
Bis(trichloroselenium) hexachloromolybdate(IV)
;
_chemical_formula_structural       '(Se Cl3)2 (Mo Cl6)'
_chemical_formula_sum              'Cl12 Mo Se2'
_publ_section_title
;
Die Reaktion von SeCl4 mit Uebergangsmetalltetrachloriden. Synthese und
Kristallstrukturen von ((Se Cl3))2 (M Cl6) mit M=Zr, Hf, Mo, Re
;
loop_
_publ_author_name
  'Beck, J.'
  'Biedenkopf, P.'
  'Mueller-Buschbaum, K'
  'Richter, J.'
  'Schlitt, K.-J.'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    622
_journal_year                      1996
_journal_page_first                292
_journal_page_last                 296
_cell_length_a                     11.538(1)
_cell_length_b                     12.677(1)
_cell_length_c                     21.4742(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3141.0
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_Int_Tables_number        43
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/4-x,1/4+y,1/4+z'
  '1/4+x,1/4-y,1/4+z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/4-x,3/4+y,3/4+z'
  '3/4-x,1/4+y,3/4+z'
  '3/4-x,3/4+y,1/4+z'
  '1/4+x,3/4-y,3/4+z'
  '3/4+x,1/4-y,3/4+z'
  '3/4+x,3/4-y,1/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  Se4+   4.000
  Cl1-  -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
  Mo1   Mo4+   8 a 0. 0. 0.124870(14) 1.  0 d
  Se1   Se4+  16 b 0.74150(2) 0.02918(3) 0.294100(12) 1.  0 d
  Cl1   Cl1-  16 b 0.11888(7) 0.07352(6) 0.04565(4) 1.  0 d
  Cl2   Cl1-  16 b -0.11731(6) 0.15645(6) 0.12618(4) 1.  0 d
  Cl3   Cl1-  16 b -0.12091(7) -0.07765(6) 0.20026(4) 1.  0 d
  Cl4   Cl1-  16 b 0.63662(8) 0.08273(8) 0.37072(4) 1.  0 d
  Cl5   Cl1-  16 b 0.87004(7) 0.15064(7) 0.29810(5) 1.  0 d
  Cl6   Cl1-  16 b 0.63317(9) 0.09372(8) 0.22108(4) 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
  Mo1   0.02181(14) -0.00046(11) 0. 0.0199(2) 0. 0.01634(14)
  Se1   0.02626(14) 0.00120(9) 0.00002(10) 0.0238(2) 0.00102(9) 0.01978(13)
  Cl1   0.0293(3) -0.0021(2) 0.0081(3) 0.0330(3) 0.0028(3) 0.0275(3)
  Cl2   0.0289(3) 0.0049(2) 0.0044(3) 0.0268(3) 0.0039(3) 0.0285(3)
  Cl3   0.0410(4) -0.0015(3) 0.0130(3) 0.0271(3) 0.0020(3) 0.0273(4)
  Cl4   0.0423(4) 0.0080(3) 0.0113(3) 0.0404(4) -0.0027(3) 0.0306(4)
  Cl5   0.0374(4) -0.0067(3) -0.0015(3) 0.0318(4) 0.0001(3) 0.0400(4)
  Cl6   0.0376(4) 0.0085(3) -0.0068(3) 0.0512(6) 0.0087(3) 0.0309(5)
_refine_ls_R_factor_all            0.0302
_cod_database_code 2002778