#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013998.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_2013998
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i47
_journal_page_last  i49
_publ_section_title
;
Hydrates of tin tetrachloride
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Genge, Anthony R. J.'
  'Levason, William'
  'Patel, Rina'
  'Reid, Gillian'
  'Webster, Michael'
_chemical_formula_moiety  'Cl4 H4 O2 Sn, H2 O'
_chemical_formula_sum  'Cl4 H6 O3 Sn'
_chemical_formula_iupac  '[Sn Cl4 (H2 O1)2], H2 O'
_chemical_formula_weight  314.54
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.362(3)
_cell_length_b  11.071(4)
_cell_length_c  11.895(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.22(2)
_cell_angle_gamma  90.00
_cell_volume  837.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.494
_diffrn_ambient_temperature  150(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 0.36858(4) 0.23528(3) 0.66346(2) 0.01350(15) Uani d . 1 . . Sn
  Cl1 0.23914(17) 0.09273(10) 0.53026(9) 0.0210(3) Uani d . 1 . . Cl
  Cl2 0.69212(16) 0.13053(9) 0.68652(9) 0.0179(2) Uani d . 1 . . Cl
  Cl3 0.21634(17) 0.13467(10) 0.82238(9) 0.0199(3) Uani d . 1 . . Cl
  Cl4 0.09960(18) 0.37715(10) 0.64014(10) 0.0238(3) Uani d . 1 . . Cl
  O1 0.5134(5) 0.3672(3) 0.7697(3) 0.0198(7) Uani d D 1 . . O
  O2 0.5277(5) 0.3335(3) 0.5309(3) 0.0209(7) Uani d D 1 . . O
  O3 0.8115(5) 0.2091(3) 0.4126(3) 0.0238(7) Uani d D 1 . . O
  H1 0.582(9) 0.353(7) 0.827(3) 0.057(9) Uiso d D 1 . . H
  H2 0.446(10) 0.425(4) 0.797(5) 0.057(9) Uiso d D 1 . . H
  H3 0.450(10) 0.350(7) 0.475(4) 0.057(9) Uiso d D 1 . . H
  H4 0.603(10) 0.289(6) 0.492(5) 0.057(9) Uiso d D 1 . . H
  H5 0.884(9) 0.242(6) 0.362(4) 0.057(9) Uiso d D 1 . . H
  H6 0.876(10) 0.161(5) 0.454(5) 0.057(9) Uiso d D 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 0.0129(2) 0.0107(2) 0.0169(2) 0.00045(10) -0.00213(13) -0.00132(10)
  Cl1 0.0221(6) 0.0173(5) 0.0235(6) 0.0010(4) -0.0064(4) -0.0064(4)
  Cl2 0.0145(5) 0.0143(5) 0.0248(5) 0.0022(4) -0.0031(4) -0.0007(4)
  Cl3 0.0184(5) 0.0205(6) 0.0209(5) -0.0029(4) 0.0003(4) 0.0002(4)
  Cl4 0.0191(6) 0.0182(5) 0.0339(6) 0.0073(4) -0.0045(4) -0.0025(5)
  O1 0.0218(17) 0.0121(15) 0.0254(17) 0.0012(12) -0.0075(13) -0.0062(13)
  O2 0.0195(17) 0.0211(17) 0.0222(17) -0.0014(13) -0.0008(13) 0.0035(13)
  O3 0.0185(17) 0.0308(18) 0.0221(17) 0.0008(15) -0.0024(13) 0.0070(15)
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 Cl1 . 2.3810(12) ?
  Sn1 Cl2 . 2.3775(13) ?
  Sn1 Cl3 . 2.4013(13) ?
  Sn1 Cl4 . 2.3384(12) ?
  Sn1 O1 . 2.138(3) ?
  Sn1 O2 . 2.169(3) ?
  O1 H1 . 0.82(2) ?
  O1 H2 . 0.84(5) ?
  O2 H3 . 0.85(5) ?
  O2 H4 . 0.83(6) ?
  O3 H5 . 0.84(6) ?
  O3 H6 . 0.83(6) ?
_cod_database_code 2013998