#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100734.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_8100734
loop_
_publ_author_name
'Binnewies, M.'
'Borrmann, H.'
_publ_section_title
;
Crystal structure of catena-octachlorotrisiloxane, Si₃O₂Cl₈
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              324
_journal_page_last               324
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Si3 O2 Cl8'
_chemical_formula_structural     (SiCl3)O(SiCl2)O(SiCl3)
_chemical_formula_sum            'Cl8 O2 Si3'
_chemical_formula_weight         399.87
_chemical_melting_point          227
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6694(14)
_cell_length_b                   20.317(3)
_cell_length_c                   6.1833(10)
_cell_measurement_temperature    90(2)
_cell_volume                     1340.3(3)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.982
_refine_ls_R_factor_obs          0.0234
_refine_ls_wR_factor_obs         0.0550
_cod_database_code               8100734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Si1 Si 0.91472(3) 0.385814(14) 0.11360(4) 0.01717(6) Uani 1 d . .
Si2 Si 0.79252(3) 0.2500 0.02150(6) 0.01554(7) Uani 1 d S .
Cl1 Cl 1.07992(3) 0.38149(2) -0.04216(5) 0.03402(7) Uani 1 d . .
Cl2 Cl 0.79685(3) 0.445556(15) -0.04713(5) 0.03278(7) Uani 1 d . .
Cl3 Cl 0.94030(3) 0.419627(15) 0.41488(4) 0.02849(7) Uani 1 d . .
Cl4 Cl 0.81927(4) 0.2500 -0.30012(6) 0.02995(9) Uani 1 d S .
Cl5 Cl 0.60814(4) 0.2500 0.08485(8) 0.03185(9) Uani 1 d S .
O1 O 0.85557(8) 0.31359(4) 0.12953(13) 0.0246(2) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6003(8) . ?
Si1 Cl3 2.0042(5) . ?
Si1 Cl1 2.0105(5) . ?
Si1 Cl2 2.0105(4) . ?
Si2 O1 1.6025(8) . ?
Si2 O1 1.6025(8) 7_565 ?
Si2 Cl5 2.0058(6) . ?
Si2 Cl4 2.0090(6) . ?
