#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200065.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_2200065
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m37
_journal_page_last  m38
_publ_section_title
;
Tetragonal modification of 1,1,3,3,5,5-hexamethylcyclo-1,3,5-tristannathiane
;
loop_
_publ_author_name
  'Farina, Yang'
  'Baba, Ibrahim'
  'Othman, A. Hamid'
  'Razak, Ibrahim Abdul'
  'Fun, Hoong-Kun'
  'Ng, Seik Weng'
_chemical_formula_moiety  '6(C H3), S3, Sn3'
_chemical_formula_sum  'C6 H18 S3 Sn3'
_chemical_formula_iupac  '[Sn3 S3 (C H3)6]'
_chemical_formula_weight  542.45
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 41 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+1/4'
  'y+1/2, -x+1/2, z+3/4'
  '-x+1/2, y+1/2, -z+1/4'
  'x+1/2, -y+1/2, -z+3/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  9.72490(10)
_cell_length_b  9.72490(10)
_cell_length_c  17.3867(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1644.32(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.191
_diffrn_ambient_temperature  298(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
  Sn1  .07775(5)  .07775(5)  .0000  .0479(2) Uani d S 1 . . Sn
  Sn2  -.23579(5)  -.08594(5)  .09172(2)  .0465(2) Uani d . 1 . . Sn
  S1  -.1643(2)  .1157(2)  .01900(10)
  .0525(5) Uani d . 1 . . S
  S2  -.2704(2)  -.2704(2)  .0000  .0526(6) Uani d S 1 . . S
  C1  .1940(10)
  .1300(10)
  .0992(5)  .094(3) Uani d . 1 . . C
  C2  -.4379(9)  -.0404(9)  .1321(5)  .080(3) Uani d . 1 . . C
  C3  -.0790(8)  -.1326(7)  .1729(4)  .058(2) Uani d . 1 . . C
  H1a  .2178  .2257  .0975  .142 Uiso calc R 1 . . H
  H1b  .2766  .0758  .1005  .142 Uiso calc R 1 . . H
  H1c  .1406  .1119  .1445  .142 Uiso calc R 1 . . H
  H2a  -.4531  -.0859  .1803  .120 Uiso calc R 1 . . H
  H2b  -.5043  -.0719  .0952  .120 Uiso calc R 1 . . H
  H2c  -.4473  .0571  .1389  .120 Uiso calc R 1 . . H
  H3a  -.0424  -.0487  .1936  .088 Uiso calc R 1 . . H
  H3b  -.0069  -.1831  .1480  .088 Uiso calc R 1 . . H
  H3c  -.1170  -.1869  .2138  .088 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
  Sn1  .0418(2)  .0418(2)  .0600(4)  -.0042(3)  .0024(2)  -.0024(2)
  Sn2  .0384(3)  .0486(3)  .0525(2)  -.0019(2)  .0036(2)  -.0034(2)
  S1  .0480(10)
  .0410(10)
  .0680(10)
  .0082(8)  .0048(9)  .0047(8)
  S2  .0483(9)  .0483(9)  .0610(10)
  -.0140(10)
  .0057(9)  -.0057(9)
  C1  .077(7)  .093(8)  .113(7)  -.010(5)  -.025(6)  -.025(6)
  C2  .065(6)  .075(6)  .099(6)  .011(4)  .040(5)  -.004(5)
  C3  .063(5)  .057(4)  .055(4)  -.013(4)  -.007(4)  .007(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 C1 . 2.125(8) yes
  Sn1 C1 7 2.125(8) no
  Sn2 C2 . 2.134(7) yes
  Sn2 C3 . 2.126(7) yes
  Sn1 S1 . 2.406(2) yes
  Sn1 S1 7 2.406(2) no
  Sn2 S1 . 2.435(2) yes
  Sn2 S2 . 2.424(2) yes
  Sn2 S1 5_445 3.902(2) no
  C1 H1a .  .9600 no
  C1 H1b .  .9600 no
  C1 H1c .  .9600 no
  C2 H2a .  .9600 no
  C2 H2b .  .9600 no
  C2 H2c .  .9600 no
  C3 H3a .  .9600 no
  C3 H3b .  .9600 no
  C3 H3c .  .9600 no