#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/26/4062647.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_4062647
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034396+
_journal_year                    2004
_chemical_formula_sum            'C16 H48 Si8'
_chemical_formula_weight         465.26
_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                 96.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.766(2)
_cell_length_b                   9.767(2)
_cell_length_c                   29.098(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3037.2(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.017
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062647
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 0.11651(7) 0.21648(10) 0.38746(3) 0.0198(2) Uani 1 1 d . . .
Si2 Si 0.31803(8) 0.24286(9) 0.36166(3) 0.0197(2) Uani 1 1 d . . .
Si3 Si 0.40362(8) 0.09886(10) 0.42304(3) 0.0210(2) Uani 1 1 d . . .
Si4 Si 0.21423(8) 0.11166(10) 0.45625(3) 0.0221(2) Uani 1 1 d . . .
Si5 Si -0.00786(8) 0.40930(10) 0.39926(3) 0.0235(2) Uani 1 1 d . . .
Si6 Si -0.01417(8) 0.05769(10) 0.34350(3) 0.0268(2) Uani 1 1 d . . .
Si7 Si 0.35883(8) 0.16517(10) 0.28815(3) 0.0247(2) Uani 1 1 d . . .
Si8 Si 0.39661(8) 0.46675(10) 0.37209(3) 0.0237(2) Uani 1 1 d . . .
C1 C 0.5503(3) 0.1604(4) 0.45925(10) 0.0337(9) Uani 1 1 d . . .
H1A H 0.5749 0.0950 0.4833 0.051 Uiso 1 1 calc R . .
H1B H 0.5344 0.2471 0.4729 0.051 Uiso 1 1 calc R . .
H1C H 0.6161 0.1704 0.4400 0.051 Uiso 1 1 calc R . .
C2 C 0.4369(3) -0.0795(4) 0.40306(11) 0.0382(9) Uani 1 1 d . . .
H2A H 0.4990 -0.0756 0.3820 0.057 Uiso 1 1 calc R . .
H2B H 0.3614 -0.1189 0.3876 0.057 Uiso 1 1 calc R . .
H2C H 0.4672 -0.1348 0.4293 0.057 Uiso 1 1 calc R . .
C3 C 0.2240(3) 0.2266(4) 0.50881(10) 0.0361(9) Uani 1 1 d . . .
H3A H 0.1415 0.2421 0.5171 0.054 Uiso 1 1 calc R . .
H3B H 0.2608 0.3126 0.5019 0.054 Uiso 1 1 calc R . .
H3C H 0.2748 0.1837 0.5342 0.054 Uiso 1 1 calc R . .
C4 C 0.1458(3) -0.0572(4) 0.47170(11) 0.0340(9) Uani 1 1 d . . .
H4A H 0.1788 -0.0818 0.5027 0.051 Uiso 1 1 calc R . .
H4B H 0.1673 -0.1265 0.4506 0.051 Uiso 1 1 calc R . .
H4C H 0.0564 -0.0493 0.4696 0.051 Uiso 1 1 calc R . .
C5 C 0.0766(3) 0.5519(4) 0.43240(11) 0.0366(9) Uani 1 1 d . . .
H5A H 0.1416 0.5858 0.4156 0.055 Uiso 1 1 calc R . .
H5B H 0.1128 0.5188 0.4621 0.055 Uiso 1 1 calc R . .
H5C H 0.0188 0.6244 0.4366 0.055 Uiso 1 1 calc R . .
C6 C -0.0835(3) 0.4792(4) 0.34256(11) 0.0373(9) Uani 1 1 d . . .
H6A H -0.1322 0.5585 0.3481 0.056 Uiso 1 1 calc R . .
H6B H -0.1370 0.4107 0.3270 0.056 Uiso 1 1 calc R . .
H6C H -0.0200 0.5041 0.3236 0.056 Uiso 1 1 calc R . .
C7 C -0.1334(3) 0.3557(4) 0.43506(11) 0.0363(9) Uani 1 1 d . . .
H7A H -0.1841 0.4335 0.4405 0.054 Uiso 1 1 calc R . .
H7B H -0.0956 0.3196 0.4641 0.054 Uiso 1 1 calc R . .
H7C H -0.1848 0.2866 0.4188 0.054 Uiso 1 1 calc R . .
C8 C -0.0498(3) 0.1186(4) 0.28218(10) 0.0398(10) Uani 1 1 d . . .
H8A H 0.0270 0.1333 0.2692 0.060 Uiso 1 1 calc R . .
H8B H -0.0959 0.2029 0.2816 0.060 Uiso 1 1 calc R . .
H8C H -0.0989 0.0509 0.2643 0.060 Uiso 1 1 calc R . .
C9 C -0.1669(3) 0.0367(4) 0.36822(12) 0.0435(10) Uani 1 1 d . . .
H9A H -0.2145 0.1197 0.3638 0.065 Uiso 1 1 calc R . .
H9B H -0.1505 0.0171 0.4007 0.065 Uiso 1 1 calc R . .
H9C H -0.2134 -0.0374 0.3528 0.065 Uiso 1 1 calc R . .
C10 C 0.0570(3) -0.1176(4) 0.34432(11) 0.0366(9) Uani 1 1 d . . .
H10A H 0.0149 -0.1712 0.3195 0.055 Uiso 1 1 calc R . .
H10B H 0.0484 -0.1612 0.3733 0.055 Uiso 1 1 calc R . .
H10C H 0.1441 -0.1102 0.3405 0.055 Uiso 1 1 calc R . .
C11 C 0.2978(3) -0.0114(4) 0.27338(11) 0.0364(9) Uani 1 1 d . . .
H11A H 0.2082 -0.0114 0.2717 0.055 Uiso 1 1 calc R . .
H11B H 0.3320 -0.0746 0.2969 0.055 Uiso 1 1 calc R . .
H11C H 0.3219 -0.0387 0.2440 0.055 Uiso 1 1 calc R . .
C12 C 0.2933(3) 0.2841(4) 0.24087(10) 0.0418(10) Uani 1 1 d . . .
H12A H 0.3337 0.3715 0.2451 0.063 Uiso 1 1 calc R . .
H12B H 0.2050 0.2949 0.2418 0.063 Uiso 1 1 calc R . .
H12C H 0.3075 0.2467 0.2114 0.063 Uiso 1 1 calc R . .
C13 C 0.5330(3) 0.1553(4) 0.28810(12) 0.0443(10) Uani 1 1 d . . .
H13A H 0.5515 0.1282 0.2580 0.066 Uiso 1 1 calc R . .
H13B H 0.5670 0.0892 0.3106 0.066 Uiso 1 1 calc R . .
H13C H 0.5694 0.2433 0.2957 0.066 Uiso 1 1 calc R . .
C14 C 0.4129(3) 0.5194(4) 0.43466(10) 0.0355(9) Uani 1 1 d . . .
H14A H 0.4860 0.4771 0.4509 0.053 Uiso 1 1 calc R . .
H14B H 0.3402 0.4907 0.4482 0.053 Uiso 1 1 calc R . .
H14C H 0.4209 0.6171 0.4368 0.053 Uiso 1 1 calc R . .
C15 C 0.2931(3) 0.5880(4) 0.33485(10) 0.0330(9) Uani 1 1 d . . .
H15A H 0.3274 0.6788 0.3380 0.049 Uiso 1 1 calc R . .
H15B H 0.2109 0.5876 0.3444 0.049 Uiso 1 1 calc R . .
H15C H 0.2883 0.5597 0.3031 0.049 Uiso 1 1 calc R . .
C16 C 0.5559(3) 0.4837(4) 0.35357(12) 0.0438(10) Uani 1 1 d . . .
H16A H 0.5890 0.5727 0.3620 0.066 Uiso 1 1 calc R . .
H16B H 0.5506 0.4724 0.3206 0.066 Uiso 1 1 calc R . .
H16C H 0.6099 0.4147 0.3686 0.066 Uiso 1 1 calc R . .
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 Si5 2.3598(13) . ?
Si1 Si6 2.3633(13) . ?
Si1 Si4 2.3772(13) . ?
Si1 Si2 2.3940(13) . ?
Si2 Si8 2.3511(14) . ?
Si2 Si7 2.3604(13) . ?
Si2 Si3 2.3704(13) . ?
Si3 C2 1.884(4) . ?
Si3 C1 1.887(3) . ?
Si3 Si4 2.3630(13) . ?
Si4 C4 1.883(3) . ?
Si4 C3 1.890(3) . ?
Si5 C5 1.867(3) . ?
Si5 C6 1.877(3) . ?
Si5 C7 1.878(3) . ?
Si6 C10 1.874(4) . ?
Si6 C8 1.876(3) . ?
Si6 C9 1.884(3) . ?
Si7 C12 1.872(3) . ?
Si7 C11 1.877(4) . ?
Si7 C13 1.877(3) . ?
Si8 C16 1.866(3) . ?
Si8 C15 1.878(3) . ?
Si8 C14 1.879(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153731
