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#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061958.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_4061958
loop_
_publ_author_name
'Kaats-Richters, Veronica E.M.'
'Cleij, Thomas J.'
'Jenneskens, Leonardus W.'
'Lutz, Martin'
'Spek, Anthony L.'
'van Walree, Cornelis A.'
_publ_section_title
;
Synthesis and structure of cis-1,4-di(1-pyrenyl)decamethylcyclohexasilane
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C10 H32 Si6'
_chemical_formula_sum            'C10 H32 Si6'
_chemical_formula_weight         320.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.8371(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6648(1)
_cell_length_b                   15.8086(2)
_cell_length_c                   11.0109(1)
_cell_measurement_temperature    100(2)
_cell_volume                     1044.15(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.021
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061958
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'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.686816(16) 0.448802(6) 0.715685(10) 0.01562(2) Uani 1 1 d . . .
Si2 Si 0.798361(15) 0.567501(6) 0.633601(10) 0.01467(2) Uani 1 1 d . . .
Si3 Si 0.500038(16) 0.641604(6) 0.468047(10) 0.01616(2) Uani 1 1 d . . .
C11 C 0.50248(8) 0.47845(4) 0.79931(5) 0.02904(8) Uani 1 1 d . . .
C12 C 0.94433(7) 0.39448(3) 0.84427(4) 0.02565(7) Uani 1 1 d . . .
C2 C 0.98818(7) 0.63897(3) 0.77444(4) 0.02314(6) Uani 1 1 d . . .
C31 C 0.29834(8) 0.67947(3) 0.53450(5) 0.02685(7) Uani 1 1 d . . .
C32 C 0.61276(8) 0.73696(3) 0.41506(5) 0.03084(9) Uani 1 1 d . . .
H2 H 0.9268(15) 0.5365(6) 0.5685(9) 0.042(2) Uiso 1 1 d . . .
H11A H 0.3660(17) 0.4998(7) 0.7361(9) 0.052(3) Uiso 1 1 d . . .
H11B H 0.4766(16) 0.4292(7) 0.8408(10) 0.052(3) Uiso 1 1 d . . .
H11C H 0.5748(17) 0.5215(7) 0.8683(10) 0.055(3) Uiso 1 1 d . . .
H12A H 1.0361(15) 0.3795(6) 0.8046(9) 0.041(2) Uiso 1 1 d . . .
H12B H 0.9026(16) 0.3444(6) 0.8784(10) 0.050(3) Uiso 1 1 d . . .
H12C H 1.0205(16) 0.4324(6) 0.9159(10) 0.045(2) Uiso 1 1 d . . .
H2A H 0.9178(15) 0.6583(6) 0.8249(9) 0.043(2) Uiso 1 1 d . . .
H2B H 1.0319(14) 0.6879(7) 0.7350(9) 0.046(2) Uiso 1 1 d . . .
H2C H 1.1194(16) 0.6092(6) 0.8304(9) 0.045(2) Uiso 1 1 d . . .
H31A H 0.1817(15) 0.7094(7) 0.4673(9) 0.048(2) Uiso 1 1 d . . .
H31B H 0.2447(16) 0.6336(6) 0.5631(10) 0.047(2) Uiso 1 1 d . . .
H31C H 0.3723(16) 0.7158(7) 0.6074(10) 0.056(3) Uiso 1 1 d . . .
H32A H 0.4904(14) 0.7697(6) 0.3515(9) 0.039(2) Uiso 1 1 d . . .
H32B H 0.7092(15) 0.7201(7) 0.3771(10) 0.051(3) Uiso 1 1 d . . .
H32C H 0.6981(16) 0.7700(6) 0.4877(10) 0.053(3) Uiso 1 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 C11 1.8875(4) . ?
Si1 C12 1.8893(4) . ?
Si1 Si2 2.34017(14) . ?
Si1 Si3 2.34306(14) 3_666 ?
Si2 C2 1.8899(4) . ?
Si2 Si3 2.34294(14) . ?
Si2 H2 1.423(9) . ?
Si3 C31 1.8863(4) . ?
Si3 C32 1.8865(4) . ?
Si3 Si1 2.34306(14) 3_666 ?
C11 H11A 0.935(10) . ?
C11 H11B 0.956(10) . ?
C11 H11C 0.977(11) . ?
C12 H12A 0.924(9) . ?
C12 H12B 0.969(10) . ?
C12 H12C 0.943(10) . ?
C2 H2A 0.922(9) . ?
C2 H2B 0.991(10) . ?
C2 H2C 0.946(10) . ?
C31 H31A 0.935(9) . ?
C31 H31B 0.923(10) . ?
C31 H31C 0.934(11) . ?
C32 H32A 0.962(9) . ?
C32 H32B 0.945(10) . ?
C32 H32C 0.916(10) . ?
