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#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012642.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_2012642
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m217
_journal_page_last  m218
_publ_section_title
;
Tin-halide compounds. Part III. tert-Butyltrichlorotin(IV)
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
loop_
_publ_author_name
  'Reuter, Hans'
  'Eickmeier, Henning'
  'Puff, Heinrich'
  'Beckermann, Norbert'
  'H\"anssgen, Dieter'
_chemical_name_common  tert-Butyltrichlorotin(IV)
_chemical_formula_moiety  'C4 H9 Cl3 Sn'
_chemical_formula_sum  'C4 H9 Cl3 Sn'
_chemical_formula_iupac  '[Sn (C4 H9) Cl3]'
_chemical_formula_weight  282.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  7.632(4)
_cell_length_b  10.341(5)
_cell_length_c  6.289(5)
_cell_angle_alpha  90
_cell_angle_beta  112.77(4)
_cell_angle_gamma  90
_cell_volume  457.7(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  2.047
_diffrn_ambient_temperature  203(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 0.51352(7) 0.2500 0.09210(8) 0.0313(3) Uani d S 1 . . Sn
  Cl1 0.5759(3) 0.2500 -0.2397(4) 0.0479(6) Uani d S 1 . . Cl
  Cl2 0.6932(2) 0.07537(16) 0.2936(3) 0.0499(4) Uani d . 1 . . Cl
  C1 0.2183(11) 0.2500 0.0534(13) 0.0350(17) Uani d S 1 . . C
  C2 0.1873(9) 0.1294(7) 0.1722(12) 0.0480(15) Uani d . 1 . . C
  H21 0.2075 0.0532 0.0946 0.055(10) Uiso calc R 1 . . H
  H22 0.0583 0.1290 0.1661 0.055(10) Uiso calc R 1 . . H
  H23 0.2761 0.1290 0.3319 0.055(10) Uiso calc R 1 . . H
  C3 0.0961(12) 0.2500 -0.2039(15) 0.051(2) Uani d S 1 . . C
  H31 0.1196 0.3275 -0.2726 0.055(10) Uiso d R 1 . . H
  H32 -0.0356 0.2500 -0.2265 0.055(10) Uiso d SR 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 0.0208(4) 0.0446(4) 0.0289(4) 0.000 0.0100(2) 0.000
  Cl1 0.0405(12) 0.0757(15) 0.0334(10) 0.000 0.0208(9) 0.000
  Cl2 0.0448(8) 0.0546(9) 0.0458(9) 0.0122(7) 0.0125(7) 0.0091(7)
  C1 0.026(4) 0.046(4) 0.032(4) 0.000 0.009(3) 0.000
  C2 0.039(3) 0.054(4) 0.054(4) -0.005(3) 0.022(3) 0.002(3)
  C3 0.026(4) 0.078(7) 0.038(5) 0.000 0.002(4) 0.000
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 . 2.170(8) yes
  Sn1 Cl1 . 2.313(3) yes
  Sn1 Cl2 . 2.324(2) yes
  C1 C2 . 1.519(8) yes
  C1 C3 . 1.523(11) yes
  C2 H21 . 0.9700 no
  C2 H22 . 0.9700 no
  C2 H23 . 0.9700 no
  C3 H31 . 0.9600 no
  C3 H32 . 0.9593 no