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#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008113.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_2008113
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Di-\m-hydroxo-tris(trimethyltin) iodide at 100 K
;
loop_
_publ_author_name
  'Saurage, Andrea S.'
  'Billodeaux, Damon R.'
  'Hammer, Robert P.'
  'Fronczek, Frank R.'
_chemical_formula_moiety  'C9H29O2Sn3 1+,I 1-'
_chemical_formula_sum  'C9 H29 I O2 Sn3'
_chemical_formula_iupac  '[Sn3 (C1 H3)9 (O1 H1)2] I'
_chemical_formula_weight  652.3
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4 c 2'
_symmetry_space_group_name_Hall  ' I -4 -2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  'x, -y, z+1/2'
  '-x, y, z+1/2'
  'y, x, -z+1/2'
  '-y, -x, -z+1/2'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
  'x+1/2, -y+1/2, z+1'
  '-x+1/2, y+1/2, z+1'
  'y+1/2, x+1/2, -z+1'
  '-y+1/2, -x+1/2, -z+1'
_cell_length_a  15.193(2)
_cell_length_b  15.193(2)
_cell_length_c  17.273(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3987.1(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  2.173
_diffrn_ambient_temperature  100
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
  I1 0.81237(2) 0.31237(2) 0.0000 0.02108(11) Uani d S 1 . . I
  Sn1 0.82120(3) 0.17880(3) 0.2500 0.02197(12) Uani d S 1 . . Sn
  Sn2 0.74189(2) 0.01515(2) 0.08133(2) 0.02126(8) Uani d . 1 . . Sn
  O1 0.7747(3) 0.1342(3) 0.1322(3) 0.0271(10) Uani d . 1 . . O
  C1 0.7980(7) 0.0500(5) 0.2935(4) 0.054(2) Uani d . 1 . . C
  C2 0.7232(4) 0.2768(4) 0.2500 0.039(2) Uani d S 1 . . C
  C3 0.6336(4) -0.0159(4) 0.1543(4) 0.0351(17) Uani d . 1 . . C
  C4 0.8670(4) -0.0465(4) 0.0935(5) 0.0351(17) Uani d . 1 . . C
  C5 0.7122(5) 0.0588(4) -0.0314(4) 0.0335(15) Uani d . 1 . . C
  H1OH 0.789(5) 0.175(5) 0.102(6) 0.05(3) Uiso d . 1 . . H
  H1A 0.8182 0.0464 0.3461 0.081 Uiso calc R 1 . . H
  H1B 0.8292 0.0079 0.2625 0.081 Uiso calc R 1 . . H
  H1C 0.7361 0.0374 0.2917 0.081 Uiso calc R 1 . . H
  H2A 0.7465 0.3298 0.2278 0.059 Uiso calc PR 0.50 . . H
  H2B 0.7047 0.2880 0.3022 0.059 Uiso calc PR 0.50 . . H
  H2C 0.6738 0.2571 0.2200 0.059 Uiso calc PR 0.50 . . H
  H3A 0.6167 0.0355 0.1831 0.053 Uiso calc R 1 . . H
  H3B 0.6502 -0.0619 0.1895 0.053 Uiso calc R 1 . . H
  H3C 0.5849 -0.0353 0.1232 0.053 Uiso calc R 1 . . H
  H4A 0.9090 -0.0043 0.1122 0.053 Uiso calc R 1 . . H
  H4B 0.8859 -0.0686 0.0442 0.053 Uiso calc R 1 . . H
  H4C 0.8625 -0.0943 0.1297 0.053 Uiso calc R 1 . . H
  H5A 0.6529 0.0426 -0.0442 0.050 Uiso calc R 1 . . H
  H5B 0.7520 0.0319 -0.0676 0.050 Uiso calc R 1 . . H
  H5C 0.7183 0.1216 -0.0339 0.050 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 0.02028(14) 0.02028(14) 0.0227(3) -0.00037(18) 0.00014(17) -0.00014(17)
  Sn1 0.02374(17) 0.02374(17) 0.0184(3) -0.0008(2) 0.00229(18) 0.00229(18)
  Sn2 0.02187(17) 0.02064(16) 0.02128(15) 0.00056(14) 0.0009(2) 0.00037(17)
  O1 0.048(3) 0.017(2) 0.016(2) -0.0071(19) -0.005(2) 0.0013(18)
  C1 0.095(7) 0.039(4) 0.028(4) -0.012(4) -0.017(5) 0.015(3)
  C2 0.039(3) 0.039(3) 0.038(6) 0.012(4) -0.007(4) -0.007(4)
  C3 0.037(4) 0.037(4) 0.032(4) 0.001(3) 0.012(3) -0.008(3)
  C4 0.021(3) 0.033(3) 0.051(5) 0.002(2) -0.002(3) 0.000(3)
  C5 0.055(4) 0.026(3) 0.020(3) 0.004(3) 0.001(3) 0.001(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
  Sn1 C2 . 2.105(9) ?
  Sn1 C1 . 2.126(7) ?
  Sn1 C1 8_665 2.126(7) ?
  Sn1 O1 . 2.258(4) ?
  Sn1 O1 8_665 2.258(4) ?
  Sn2 O1 . 2.072(4) ?
  Sn2 C5 . 2.106(6) ?
  Sn2 C3 . 2.126(7) ?
  Sn2 C4 . 2.130(6) ?
  O1 H1OH . 0.84(9) ?
  C1 H1A . 0.96 ?
  C1 H1B . 0.96 ?
  C1 H1C . 0.96 ?
  C2 H2A . 0.96 ?
  C2 H2B . 0.96 ?
  C2 H2C . 0.96 ?
  C3 H3A . 0.96 ?
  C3 H3B . 0.96 ?
  C3 H3C . 0.96 ?
  C4 H4A . 0.96 ?
  C4 H4B . 0.96 ?
  C4 H4C . 0.96 ?
  C5 H5A . 0.96 ?
  C5 H5B . 0.96 ?
  C5 H5C . 0.96 ?
_cod_database_code 2008113