#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011333.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_2011333
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1082
_journal_page_last  1084
_publ_section_title
;
 Isolierte I~10~^2-^-Ringe, ein neues Strukturelement in der Polyiodid-Chemie
;
loop_
_publ_author_name
  'Wieczorrek, Carsten'
_chemical_name_common  'Bis-(12-Krone-4)-cadmium-bispentaiodid'
_chemical_formula_moiety  'C16 H32 O8 Cd 2+ , I10 2-'
_chemical_formula_sum  'C16 H32 Cd I10 O8'
_chemical_formula_structural  '(C8 H16 O4)2 Cd (I5)2'
_chemical_formula_iupac  '[Cd(C8 H16 O4 )2 ]I10 '
_chemical_formula_weight  1733.82
_chemical_melting_point  416
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
loop_
_symmetry_equiv_pos_as_xyz
  ' x,  y,  z'
  '-x+3/4, -y+3/4,  z'
  '-x+3/4,  y,  -z+3/4'
  ' x,  -y+3/4, -z+3/4'
  ' x,  y+1/2,  z+1/2'
  '-x+3/4, -y+5/4,  z+1/2'
  '-x+3/4,  y+1/2, -z+5/4'
  ' x,  -y+5/4, -z+5/4'
  ' x+1/2,  y,  z+1/2'
  '-x+5/4, -y+3/4,  z+1/2'
  '-x+5/4,  y,  -z+5/4'
  ' x+1/2, -y+3/4, -z+5/4'
  ' x+1/2,  y+1/2,  z'
  '-x+5/4, -y+5/4,  z'
  '-x+5/4,  y+1/2, -z+3/4'
  ' x+1/2, -y+5/4, -z+3/4'
  '-x,  -y,  -z'
  ' x-3/4,  y-3/4, -z'
  ' x-3/4, -y,  z-3/4'
  '-x,  y-3/4,  z-3/4'
  '-x,  -y+1/2, -z+1/2'
  ' x-3/4,  y-1/4, -z+1/2'
  ' x-3/4, -y+1/2,  z-1/4'
  '-x,  y-1/4,  z-1/4'
  '-x+1/2, -y,  -z+1/2'
  ' x-1/4,  y-3/4, -z+1/2'
  ' x-1/4, -y,  z-1/4'
  '-x+1/2,  y-3/4,  z-1/4'
  '-x+1/2, -y+1/2, -z'
  ' x-1/4,  y-1/4, -z'
  ' x-1/4, -y+1/2,  z-3/4'
  '-x+1/2,  y-1/4,  z-3/4'
_cell_length_a  10.9140(10)
_cell_length_b  21.7580(10)
_cell_length_c  32.7740(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  7782.7(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.959
_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_group
_atom_site_type_symbol
  I1  .125  .34528(3)  .125  .0463(2) Uani d S 1 . I
  I2  .17685(7)  .34470(2)  .21224(2)  .0669(2) Uani d . 1 . I
  I3  .14246(5)  .18753(3)  .21079(2)  .0583(2) Uani d . 1 . I
  Cd  .125  .125  .625  .0274(2) Uani d S 1 . Cd
  O1  .0585(4)  .1882(2)  .56946(13)  .0406(10) Uani d . 1 . O
  C2  .1620(10)  .2149(4)  .5481(2)  .069(2) Uani d . 1 . C
  H2A  .1335(10)  .2493(4)  .5318(2)  .103(12) Uiso calc R 1 . H
  H2B  .1958(10)  .1845(4)  .5297(2)  .103(12) Uiso calc R 1 . H
  C3  .2582(9)  .2362(4)  .5753(3)  .071(3) Uani d . 1 . C
  H3A  .3301(9)  .2474(4)  .5596(3)  .103(12) Uiso calc R 1 . H
  H3B  .2305(9)  .2722(4)  .5901(3)  .103(12) Uiso calc R 1 . H
  O4  .2886(4)  .1885(2)  .60337(14)  .0401(10) Uani d . 1 . O
  C5  .3601(8)  .2094(5)  .6380(3)  .071(3) Uani d . 1 . C
  H5A  .4153(8)  .2416(5)  .6290(3)  .103(12) Uiso calc R 1 . H
  H5B  .4095(8)  .1755(5)  .6479(3)  .103(12) Uiso calc R 1 . H
  C6  .2854(9)  .2327(5)  .6713(3)  .074(3) Uani d . 1 . C
  H6A  .3361(9)  .2396(5)  .6952(3)  .103(12) Uiso calc R 1 . H
  H6B  .2482(9)  .2714(5)  .6635(3)  .103(12) Uiso calc R 1 . H
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
  I1  .0527(4)  .0257(3)  .0604(4) 0  -.0003(3) 0
  I2  .1031(5)  .0432(3)  .0543(3)  -.0031(3)  -.0093(3)  .0027(2)
  I3  .0519(3)  .0584(3)  .0646(3)  -.0102(2)  -.0069(2)  .0062(2)
  Cd  .0298(4)  .0213(4)  .0310(4) 0 0 0
  O1  .050(3)  .033(2)  .039(2)  .003(2)  -.006(2)  .005(2)
  C2  .096(7)  .065(5)  .046(4)  -.018(5)  -.003(4)  .023(4)
  C3  .061(5)  .070(6)  .083(6)  -.004(4)  .007(5)  .042(5)
  O4  .038(2)  .029(2)  .053(3)  -.004(2)  .003(2)  .004(2)
  C5  .051(5)  .078(6)  .083(6)  -.029(4)  -.002(4)  -.017(5)
  C6  .079(6)  .085(7)  .058(5)  -.046(5)  -.012(5)  -.002(4)
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
  I1 I2 . 2.9145(5) yes
  I1 I2 11_454 2.9146(5) no
  I2 I3 . 3.4407(8) yes
  I3 I3 14_445 2.7474(11) yes
  Cd O4 8_545 2.366(4) no
  Cd O4 14_445 2.366(4) no
  Cd O4 11_455 2.366(4) no
  Cd O4 . 2.366(4) no
  Cd O1 . 2.394(4) no
  Cd O1 11_455 2.394(4) no
  Cd O1 14_445 2.394(4) no
  Cd O1 8_545 2.394(4) no
  O1 C6 11_455 1.441(9) no
  O1 C2 . 1.450(10) no
  C2 C3 . 1.453(13) no
  C3 O4 . 1.424(9) no
  O4 C5 . 1.450(10) no
  C5 C6 . 1.454(14) no
  C6 O1 11_455 1.441(9) no