#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061391.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_4061391
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0490886
_journal_year                    2005
_chemical_formula_sum            'C28 H20 D2 Si'
_chemical_formula_weight         388.56
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.5807(12)
_cell_length_b                   26.5807(12)
_cell_length_c                   11.9078(10)
_cell_measurement_temperature    203(2)
_cell_volume                     8413.3(9)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.227
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4061391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.239081(17) 0.261290(16) 0.04960(4) 0.03858(15) Uani 1 1 d . . .
C1 C 0.27839(6) 0.22610(6) -0.05269(13) 0.0355(3) Uani 1 1 d . . .
C2 C 0.25646(6) 0.18040(6) -0.06811(13) 0.0345(3) Uani 1 1 d . . .
C3 C 0.20934(6) 0.17052(5) -0.00144(13) 0.0349(3) Uani 1 1 d . . .
C4 C 0.19346(6) 0.20839(6) 0.06665(13) 0.0348(3) Uani 1 1 d . . .
C11 C 0.32299(6) 0.24509(5) -0.11358(13) 0.0347(3) Uani 1 1 d . . .
C12 C 0.36268(6) 0.26680(6) -0.05436(16) 0.0417(4) Uani 1 1 d . . .
C13 C 0.40450(7) 0.28566(7) -0.11019(17) 0.0490(4) Uani 1 1 d . . .
C14 C 0.40705(7) 0.28388(6) -0.22529(16) 0.0462(4) Uani 1 1 d . . .
C15 C 0.36805(7) 0.26266(6) -0.28529(16) 0.0457(4) Uani 1 1 d . . .
C16 C 0.32649(6) 0.24343(6) -0.23035(15) 0.0414(4) Uani 1 1 d . . .
C21 C 0.27802(6) 0.14180(6) -0.14424(14) 0.0376(4) Uani 1 1 d . . .
C22 C 0.32764(6) 0.12624(6) -0.12942(16) 0.0421(4) Uani 1 1 d . . .
C23 C 0.34925(7) 0.09168(7) -0.20133(17) 0.0514(5) Uani 1 1 d . . .
C24 C 0.32179(8) 0.07218(8) -0.28904(19) 0.0618(6) Uani 1 1 d . . .
C25 C 0.27252(8) 0.08673(9) -0.30440(19) 0.0643(6) Uani 1 1 d . . .
C26 C 0.25058(7) 0.12118(7) -0.23223(17) 0.0505(5) Uani 1 1 d . . .
C31 C 0.18294(6) 0.12130(6) -0.01223(13) 0.0362(3) Uani 1 1 d . . .
C32 C 0.20821(7) 0.07616(6) 0.00430(15) 0.0423(4) Uani 1 1 d . . .
C33 C 0.18266(8) 0.03096(7) 0.00050(17) 0.0505(5) Uani 1 1 d . . .
C34 C 0.13163(8) 0.03017(7) -0.02102(17) 0.0543(5) Uani 1 1 d . . .
C35 C 0.10635(7) 0.07433(7) -0.04088(15) 0.0488(4) Uani 1 1 d . . .
C36 C 0.13186(6) 0.11984(7) -0.03645(14) 0.0414(4) Uani 1 1 d . . .
C41 C 0.15034(6) 0.20764(6) 0.14486(13) 0.0349(3) Uani 1 1 d . . .
C42 C 0.13920(6) 0.16660(6) 0.21468(14) 0.0385(4) Uani 1 1 d . . .
C43 C 0.09934(6) 0.16824(7) 0.28915(15) 0.0427(4) Uani 1 1 d . . .
C44 C 0.06874(7) 0.21030(7) 0.29458(15) 0.0467(4) Uani 1 1 d . . .
C45 C 0.07903(7) 0.25108(7) 0.22681(16) 0.0496(4) Uani 1 1 d . . .
C46 C 0.11974(6) 0.24999(6) 0.15466(16) 0.0423(4) Uani 1 1 d . . .
D1 D 0.2192(6) 0.3047(6) 0.0069(15) 0.042(4) Uiso 1 1 d . . .
D2 D 0.2647(6) 0.2723(6) 0.1508(15) 0.045(5) Uiso 1 1 d . . .
H36 H 0.1144(6) 0.1505(6) -0.0511(13) 0.031(4) Uiso 1 1 d . . .
H46 H 0.1276(7) 0.2763(7) 0.1113(16) 0.047(5) Uiso 1 1 d . . .
H12 H 0.3602(6) 0.2678(6) 0.0269(16) 0.039(4) Uiso 1 1 d . . .
H44 H 0.0393(7) 0.2131(7) 0.3452(16) 0.048(5) Uiso 1 1 d . . .
H15 H 0.3696(7) 0.2614(7) -0.3648(18) 0.052(5) Uiso 1 1 d . . .
H32 H 0.2446(8) 0.0756(7) 0.0188(16) 0.053(5) Uiso 1 1 d . . .
H16 H 0.2990(7) 0.2301(7) -0.2713(15) 0.046(5) Uiso 1 1 d . . .
H42 H 0.1588(6) 0.1367(7) 0.2126(14) 0.041(5) Uiso 1 1 d . . .
H26 H 0.2165(8) 0.1317(7) -0.2458(17) 0.056(5) Uiso 1 1 d . . .
H43 H 0.0912(7) 0.1416(7) 0.3361(16) 0.047(5) Uiso 1 1 d . . .
H14 H 0.4365(7) 0.2980(7) -0.2650(17) 0.062(6) Uiso 1 1 d . . .
H34 H 0.1126(8) -0.0004(8) -0.0217(17) 0.064(6) Uiso 1 1 d . . .
H35 H 0.0706(8) 0.0756(7) -0.0542(16) 0.060(6) Uiso 1 1 d . . .
H13 H 0.4310(7) 0.2997(7) -0.0668(16) 0.054(5) Uiso 1 1 d . . .
H22 H 0.3468(7) 0.1393(7) -0.0619(16) 0.050(5) Uiso 1 1 d . . .
H45 H 0.0578(7) 0.2814(8) 0.2308(17) 0.062(6) Uiso 1 1 d . . .
H33 H 0.2027(8) 0.0014(8) 0.0097(19) 0.067(6) Uiso 1 1 d . . .
H23 H 0.3845(8) 0.0813(8) -0.1893(17) 0.066(6) Uiso 1 1 d . . .
H24 H 0.3373(8) 0.0474(8) -0.3390(19) 0.076(7) Uiso 1 1 d . . .
H25 H 0.2520(9) 0.0749(9) -0.366(2) 0.080(7) 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 C1 1.8575(17) . ?
Si1 C4 1.8679(15) . ?
C1 C2 1.360(2) . ?
C1 C11 1.479(2) . ?
C2 C21 1.484(2) . ?
C2 C3 1.506(2) . ?
C3 C4 1.360(2) . ?
C3 C31 1.490(2) . ?
C4 C41 1.477(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.970(18) . ?
C12 C13 1.389(2) . ?
C13 H13 0.95(2) . ?
C13 C14 1.373(3) . ?
C14 H14 0.99(2) . ?
C14 C15 1.380(3) . ?
C15 H15 0.95(2) . ?
C15 C16 1.382(2) . ?
C16 H16 0.947(18) . ?
C21 C26 1.389(2) . ?
C21 C22 1.394(2) . ?
C22 H22 1.013(19) . ?
C22 C23 1.381(2) . ?
C23 H23 0.99(2) . ?
C23 C24 1.375(3) . ?
C24 H24 0.98(2) . ?
C24 C25 1.378(3) . ?
C25 H25 0.97(2) . ?
C25 C26 1.385(3) . ?
C26 H26 0.96(2) . ?
C31 C36 1.389(2) . ?
C31 C32 1.389(2) . ?
C32 H32 0.98(2) . ?
C32 C33 1.381(2) . ?
C33 H33 0.96(2) . ?
C33 C34 1.380(3) . ?
C34 H34 0.96(2) . ?
C34 C35 1.373(3) . ?
C35 H35 0.96(2) . ?
C35 C36 1.388(2) . ?
C36 H36 0.955(16) . ?
C41 C46 1.394(2) . ?
C41 C42 1.403(2) . ?
C42 H42 0.951(18) . ?
C42 C43 1.382(2) . ?
C43 H43 0.927(19) . ?
C43 C44 1.384(3) . ?
C44 H44 0.990(19) . ?
C44 C45 1.379(3) . ?
C45 H45 0.99(2) . ?
C45 C46 1.382(3) . ?
C46 H46 0.893(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659602
