#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202371.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_2202371
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m876
_journal_page_last  m877
_publ_section_title
;
 Bis[1,1,3,3-tetramethyl-1,3-bis(dichloroacetato)distannoxane]
;
loop_
_publ_author_name
  'Amini, Mostafa M.'
  'Abadi, Shabnam Hossein'
  'Mirzaee, Mahdi'
  'Yang, Shi-Yao'
  'Ng, Seik Weng'
_chemical_formula_moiety  '4Sn, O2, 8(C H3), 4(C2 H O2 Cl2)'
_chemical_formula_sum  'C16 H28 Cl8 O10 Sn4'
_chemical_formula_iupac  '[Sn4 (C2 H O2 Cl2)4 (C H3)8 O2]'
_chemical_formula_weight  1138.74
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.9026(5)
_cell_length_b  9.6131(6)
_cell_length_c  11.2145(7)
_cell_angle_alpha  91.6740(10)
_cell_angle_beta  113.1290(10)
_cell_angle_gamma  96.6510(10)
_cell_volume  873.73(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.164
_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 0.53413(6) 0.65625(5) 0.45625(5) 0.0347(2) Uani d . 1 . . Sn
  Sn2 0.81844(6) 0.56161(5) 0.78598(5) 0.0359(2) Uani d . 1 . . Sn
  Cl1 1.0390(4) 1.0824(3) 0.8366(3) 0.0940(10)
  Uani d . 1 . . Cl
  Cl2 1.1522(4) 0.9440(4) 0.6663(4) 0.1070(10)
  Uani d . 1 . . Cl
  Cl3 0.5971(4) 0.0404(3) 0.7906(3) 0.0870(10)
  Uani d . 1 . . Cl
  Cl4 0.5547(5) 0.2089(4) 0.9883(4) 0.1030(10)
  Uani d . 1 . . Cl
  O1 0.6257(6) 0.5365(5) 0.6092(4) 0.0340(10)
  Uani d . 1 . . O
  O2 0.7362(8) 0.8427(6) 0.5732(6) 0.067(2) Uani d . 1 . . O
  O3 0.9055(8) 0.7784(7) 0.7596(6) 0.073(2) Uani d . 1 . . O
  O4 0.9013(7) 0.3557(6) 0.9778(6) 0.060(2) Uani d . 1 . . O
  O5 0.6993(6) 0.3439(5) 0.7862(5) 0.0410(10)
  Uani d . 1 . . O
  C1 0.3760(10)
  0.7754(9) 0.4970(9) 0.058(2) Uani d . 1 . . C
  C2 0.6780(10)
  0.6390(10)
  0.3506(9) 0.058(3) Uani d . 1 . . C
  C3 0.8600(10)
  0.8568(9) 0.6675(8) 0.049(2) Uani d . 1 . . C
  C4 0.9810(10)
  0.9918(9) 0.6864(9) 0.055(2) Uani d . 1 . . C
  C5 1.0080(10)
  0.4980(10)
  0.7458(9) 0.057(2) Uani d . 1 . . C
  C6 0.7150(10)
  0.6430(10)
  0.9072(9) 0.059(3) Uani d . 1 . . C
  C7 0.7740(10)
  0.2991(7) 0.8942(8) 0.0410(10)
  Uani d . 1 . . C
  C8 0.6950(10)
  0.1606(9) 0.9242(8) 0.056(2) Uani d . 1 . . C
  H1a 0.3983 0.7767 0.5882 0.086 Uiso calc R 1 . . H
  H1b 0.2635 0.7346 0.4474 0.086 Uiso calc R 1 . . H
  H1c 0.3925 0.8698 0.4743 0.086 Uiso calc R 1 . . H
  H2a 0.7927 0.6579 0.4081 0.088 Uiso calc R 1 . . H
  H2b 0.6539 0.7058 0.2857 0.088 Uiso calc R 1 . . H
  H2c 0.6546 0.5458 0.3090 0.088 Uiso calc R 1 . . H
  H4 0.9282 1.0533 0.6185 0.066 Uiso calc R 1 . . H
  H5a 0.9744 0.4842 0.6533 0.085 Uiso calc R 1 . . H
  H5b 1.0353 0.4113 0.7840 0.085 Uiso calc R 1 . . H
  H5c 1.1031 0.5686 0.7813 0.085 Uiso calc R 1 . . H
  H6a 0.7268 0.7439 0.9078 0.089 Uiso calc R 1 . . H
  H6b 0.7707 0.6171 0.9940 0.089 Uiso calc R 1 . . H
  H6c 0.6001 0.6064 0.8753 0.089 Uiso calc R 1 . . H
  H8 0.7808 0.1179 0.9914 0.068 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 0.0364(3) 0.0281(3) 0.0320(3) 0.0019(2) 0.0063(2) 0.0030(2)
  Sn2 0.0341(3) 0.0338(3) 0.0308(3) 0.0010(2) 0.0045(2) 0.0012(2)
  Cl1 0.099(2) 0.059(2) 0.095(2) -0.006(2) 0.013(2) -0.028(2)
  Cl2 0.072(2) 0.132(3) 0.129(3) 0.002(2) 0.055(2) 0.021(3)
  Cl3 0.093(2) 0.048(2) 0.107(2) -0.0200(10)
  0.037(2) -0.008(2)
  Cl4 0.129(3) 0.101(2) 0.120(3) 0.009(2) 0.094(3) 0.021(2)
  O1 0.036(3) 0.028(3) 0.024(3) -0.004(2) -0.002(2) 0.003(2)
  O2 0.056(4) 0.047(4) 0.061(4) -0.011(3) -0.013(3) 0.013(3)
  O3 0.075(5) 0.054(4) 0.055(4) -0.016(3) -0.004(4) 0.026(3)
  O4 0.056(4) 0.053(4) 0.049(4) -0.004(3) 0.000(3) 0.000(3)
  O5 0.041(3) 0.037(3) 0.031(3) 0.001(2) 0.000(2) 0.011(2)
  C1 0.063(6) 0.051(5) 0.057(6) 0.024(5) 0.017(5) -0.009(4)
  C2 0.050(5) 0.077(7) 0.057(6) 0.014(5) 0.029(5) 0.024(5)
  C3 0.047(5) 0.045(5) 0.040(5) -0.013(4) 0.007(4) -0.015(4)
  C4 0.047(5) 0.043(5) 0.055(6) -0.008(4) 0.002(4) -0.002(4)
  C5 0.040(5) 0.071(7) 0.056(6) 0.009(5) 0.015(4) 0.007(5)
  C6 0.068(6) 0.060(6) 0.047(5) 0.021(5) 0.017(5) -0.010(4)
  C7 0.047(5) 0.018(4) 0.047(5) -0.003(3) 0.010(4) -0.011(3)
  C8 0.062(6) 0.050(6) 0.047(5) 0.003(5) 0.011(5) 0.014(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
  Sn1 C1 . 2.088(8) yes
  Sn1 C2 . 2.076(8) yes
  Sn1 O1 . 2.041(4) yes
  Sn1 O1 2_666 2.118(5) yes
  Sn1 O2 . 2.330(6) yes
  Sn1 O5 2_666 2.696(5) yes
  Sn2 C5 . 2.062(8) yes
  Sn2 C6 . 2.099(8) yes
  Sn2 O1 . 2.034(4) yes
  Sn2 O3 . 2.207(6) yes
  Sn2 O4 2_767 2.846(6) yes
  Sn2 O5 . 2.234(5) yes
  Cl1 C4 . 1.730(9) no
  Cl2 C4 . 1.733(9) no
  Cl3 C8 . 1.726(9) no
  Cl4 C8 . 1.760(10)
  no
  O2 C3 . 1.180(9) no
  O3 C3 . 1.260(10)
  no
  O4 C7 . 1.206(9) no
  O5 C7 . 1.249(9) no
  C3 C4 . 1.540(10)
  no
  C7 C8 . 1.540(10)
  no
  C1 H1a . 0.96 no
  C1 H1b . 0.96 no
  C1 H1c . 0.96 no
  C2 H2a . 0.96 no
  C2 H2b . 0.96 no
  C2 H2c . 0.96 no
  C4 H4 . 0.98 no
  C5 H5a . 0.96 no
  C5 H5b . 0.96 no
  C5 H5c . 0.96 no
  C6 H6a . 0.96 no
  C6 H6b . 0.96 no
  C6 H6c . 0.96 no
  C8 H8 . 0.98 no