#------------------------------------------------------------------------------
#$Date: 2018-08-31 21:53:03 +0300 (Fri, 31 Aug 2018) $
#$Revision: 210258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301021.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_4301021
loop_
_publ_author_name
'Tracy, Henry J.'
'Mullin, Jerome L.'
'Klooster, Wim T.'
'Martin, James A.'
'Haug, Judith'
'Wallace, Scott'
'Rudloe, Isaac'
'Watts, Kimberly'
_publ_section_title
;
 Enhanced Photoluminescence from Group 14 Metalloles in Aggregated and
 Solid Solutions
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2003
_journal_page_last               2011
_journal_paper_doi               10.1021/ic049034o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H30 Si'
_chemical_formula_weight         538.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.23
_cell_angle_beta                 108.26
_cell_angle_gamma                77.05
_cell_formula_units_Z            2
_cell_length_a                   10.279
_cell_length_b                   16.529
_cell_length_c                   9.641
_cell_measurement_temperature    295(2)
_cell_volume                     1505.7
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    1.188
_cod_duplicate_entry             4308794
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_atom_site_thermal_displace_type' tag value
'Uij' was replaced with 'Uani' value 41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'H30 C40 Si'
_cod_database_code               4301021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Si 0.60244(3) 0.68571(2) -0.10990(3) 0.0381(2) 1.000 Uani d ?
C1 0.7103(1) 0.7099(1) 0.0850(1) 0.0427(6) 1.000 Uani d ?
C2 0.7505(1) 0.7845(1) 0.0917(1) 0.0413(6) 1.000 Uani d ?
C3 0.7023(1) 0.8249(1) -0.0485(1) 0.0478(6) 1.000 Uani d ?
C4 0.6288(1) 0.7811(1) -0.1699(1) 0.0467(6) 1.000 Uani d ?
C11 0.7502(1) 0.6523(1) 0.1989(1) 0.0475(6) 1.000 Uani d ?
C12 0.7031(2) 0.5756(1) 0.1597(2) 0.0528(7) 1.000 Uani d ?
C13 0.7341(2) 0.5180(1) 0.2591(2) 0.0726(9) 1.000 Uani d ?
C14 0.8120(2) 0.5353(1) 0.4016(2) 0.0876(10) 1.000 Uani d ?
C15 0.8617(2) 0.6094(1) 0.4427(2) 0.0666(9) 1.000 Uani d ?
C16 0.8324(2) 0.6670(1) 0.3443(1) 0.0512(8) 1.000 Uani d ?
C21 0.8458(1) 0.8249(1) 0.2240(1) 0.0418(7) 1.000 Uani d ?
C22 0.7970(2) 0.8709(1) 0.3377(2) 0.0560(9) 1.000 Uani d ?
C23 0.8895(3) 0.9027(1) 0.4641(2) 0.0604(13) 1.000 Uani d ?
C24 1.0295(3) 0.8893(1) 0.4790(3) 0.0445(15) 1.000 Uani d ?
C25 1.0782(2) 0.8457(2) 0.3671(3) 0.0776(16) 1.000 Uani d ?
C26 0.9867(2) 0.8134(1) 0.2378(2) 0.0713(10) 1.000 Uani d ?
C31 0.7382(1) 0.9079(1) -0.0475(1) 0.0450(6) 1.000 Uani d ?
C32 0.8166(2) 0.9176(1) -0.1344(2) 0.0598(8) 1.000 Uani d ?
C33 0.8463(2) 0.9957(1) -0.1354(2) 0.0681(11) 1.000 Uani d ?
C34 0.7969(2) 1.0646(1) -0.0513(2) 0.0573(11) 1.000 Uani d ?
C35 0.7195(2) 1.0562(1) 0.0351(2) 0.0690(11) 1.000 Uani d ?
C36 0.6904(2) 0.9782(1) 0.0380(2) 0.0662(9) 1.000 Uani d ?
C41 0.5669(1) 0.8068(1) -0.3194(1) 0.0496(7) 1.000 Uani d ?
C42 0.5739(2) 0.7465(1) -0.4388(2) 0.0694(9) 1.000 Uani d ?
C43 0.5157(2) 0.7673(1) -0.5810(2) 0.0823(12) 1.000 Uani d ?
C44 0.4488(2) 0.8472(1) -0.6075(2) 0.0895(12) 1.000 Uani d ?
C45 0.4383(2) 0.9075(1) -0.4913(2) 0.0876(11) 1.000 Uani d ?
C46 0.4969(2) 0.8878(1) -0.3484(2) 0.0643(9) 1.000 Uani d ?
C51 0.6802(1) 0.5823(1) -0.1949(1) 0.0473(7) 1.000 Uani d ?
C52 0.6004(2) 0.5243(1) -0.2829(2) 0.0559(9) 1.000 Uani d ?
C53 0.6633(2) 0.4455(1) -0.3329(2) 0.0803(12) 1.000 Uani d ?
C54 0.8060(2) 0.4241(1) -0.2979(2) 0.1176(12) 1.000 Uani d ?
C55 0.8877(2) 0.4808(1) -0.2129(2) 0.1052(11) 1.000 Uani d ?
C56 0.8251(2) 0.5591(1) -0.1625(2) 0.0627(9) 1.000 Uani d ?
C61 0.4116(1) 0.6928(1) -0.1314(1) 0.0426(7) 1.000 Uani d ?
C62 0.3652(2) 0.6813(1) -0.0171(2) 0.0643(9) 1.000 Uani d ?
C63 0.2249(2) 0.6872(1) -0.0326(2) 0.0905(12) 1.000 Uani d ?
C64 0.1253(2) 0.7066(1) -0.1627(2) 0.0897(11) 1.000 Uani d ?
C65 0.1677(2) 0.7190(1) -0.2770(2) 0.0779(11) 1.000 Uani d ?
C66 0.3086(2) 0.7120(1) -0.2621(2) 0.0647(9) 1.000 Uani d ?
H12 0.646(2) 0.562(1) 0.054(2) 0.0602(4) 1.000 Uiso d ?
H13 0.701(2) 0.465(1) 0.222(2) 0.0752(5) 1.000 Uiso d ?
H14 0.833(2) 0.492(1) 0.469(2) 0.0930(6) 1.000 Uiso d ?
H15 0.918(2) 0.621(1) 0.546(2) 0.0868(6) 1.000 Uiso d ?
H16 0.868(2) 0.722(1) 0.380(2) 0.0755(5) 1.000 Uiso d ?
H22 0.695(2) 0.878(1) 0.329(2) 0.0928(6) 1.000 Uiso d ?
H23 0.850(3) 0.934(2) 0.543(3) 0.1164(8) 1.000 Uiso d ?
H24 1.103(3) 0.909(2) 0.565(3) 0.1303(9) 1.000 Uiso d ?
H25 1.174(4) 0.831(2) 0.362(3) 0.1545(11) 1.000 Uiso d ?
H26 1.025(2) 0.780(1) 0.158(2) 0.0961(6) 1.000 Uiso d ?
H32 0.850(2) 0.868(1) -0.197(2) 0.0751(5) 1.000 Uiso d ?
H33 0.906(2) 1.001(1) -0.194(2) 0.0918(6) 1.000 Uiso d ?
H34 0.822(2) 1.117(1) -0.050(2) 0.0913(6) 1.000 Uiso d ?
H35 0.683(2) 1.103(2) 0.096(3) 0.1094(7) 1.000 Uiso d ?
H36 0.638(2) 0.970(1) 0.101(2) 0.0770(5) 1.000 Uiso d ?
H42 0.620(2) 0.687(1) -0.425(2) 0.0667(4) 1.000 Uiso d ?
H43 0.526(2) 0.721(1) -0.661(2) 0.0927(6) 1.000 Uiso d ?
H44 0.408(2) 0.857(1) -0.711(3) 0.1065(7) 1.000 Uiso d ?
H45 0.390(2) 0.964(2) -0.508(2) 0.0966(6) 1.000 Uiso d ?
H46 0.490(2) 0.931(1) -0.265(2) 0.0768(5) 1.000 Uiso d ?
H52 0.498(2) 0.538(1) -0.307(2) 0.0821(5) 1.000 Uiso d ?
H53 0.597(3) 0.406(2) -0.399(3) 0.1111(7) 1.000 Uiso d ?
H54 0.851(2) 0.368(1) -0.335(2) 0.1018(7) 1.000 Uiso d ?
H55 0.997(3) 0.466(2) -0.189(3) 0.1129(7) 1.000 Uiso d ?
H56 0.886(2) 0.600(1) -0.098(2) 0.0826(5) 1.000 Uiso d ?
H62 0.433(2) 0.665(1) 0.073(2) 0.0834(6) 1.000 Uiso d ?
H63 0.199(3) 0.680(2) 0.054(3) 0.1113(8) 1.000 Uiso d ?
H64 0.024(2) 0.712(1) -0.170(2) 0.0883(6) 1.000 Uiso d ?
H65 0.100(3) 0.736(1) -0.364(2) 0.1015(7) 1.000 Uiso d ?
H66 0.331(2) 0.724(1) -0.338(2) 0.0831(6) 1.000 Uiso d ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si C4 1.872(1) . . yes
Si C51 1.880(1) . . yes
Si C1 1.883(1) . . yes
Si C61 1.885(1) . . yes
C1 C2 1.369(2) . . yes
C1 C11 1.482(2) . . yes
C2 C21 1.497(2) . . yes
C2 C3 1.507(2) . . yes
C3 C4 1.362(2) . . yes
C3 C31 1.497(2) . . yes
C4 C41 1.479(2) . . yes
C11 C16 1.403(2) . . yes
C11 C12 1.405(2) . . yes
C12 H12 1.02(1) . . yes
C12 C13 1.387(2) . . yes
C13 H13 0.98(2) . . yes
C13 C14 1.373(2) . . yes
C14 H14 0.99(2) . . yes
C14 C15 1.377(3) . . yes
C15 H15 0.99(2) . . yes
C15 C16 1.382(2) . . yes
C16 H16 1.01(2) . . yes
C21 C22 1.382(2) . . yes
C21 C26 1.384(2) . . yes
C22 H22 1.01(2) . . yes
C22 C23 1.391(2) . . yes
C23 H23 0.99(3) . . yes
C23 C24 1.370(4) . . yes
C24 H24 1.00(3) . . yes
C24 C25 1.354(4) . . yes
C25 H25 0.98(4) . . yes
C25 C26 1.406(3) . . yes
C26 H26 1.00(2) . . yes
C31 C32 1.380(2) . . yes
C31 C36 1.389(2) . . yes
C32 H32 1.00(2) . . yes
C32 C33 1.394(3) . . yes
C33 H33 0.98(3) . . yes
C33 C34 1.372(2) . . yes
C34 H34 0.96(3) . . yes
C34 C35 1.360(4) . . yes
C35 H35 0.97(2) . . yes
C35 C36 1.395(2) . . yes
C36 H36 0.97(2) . . yes
C41 C42 1.391(2) . . yes
C41 C46 1.401(2) . . yes
C42 H42 1.00(2) . . yes
C42 C43 1.385(2) . . yes
C43 H43 1.00(2) . . yes
C43 C44 1.372(3) . . yes
C44 H44 0.98(2) . . yes
C44 C45 1.375(3) . . yes
C45 H45 0.97(2) . . yes
C45 C46 1.385(2) . . yes
C46 H46 0.99(2) . . yes
C51 C52 1.393(2) . . yes
C51 C56 1.399(2) . . yes
C52 H52 0.98(2) . . yes
C52 C53 1.394(2) . . yes
C53 H53 1.04(2) . . yes
C53 C54 1.374(3) . . yes
C54 H54 1.00(2) . . yes
C54 C55 1.381(3) . . yes
C55 H55 1.05(3) . . yes
C55 C56 1.387(2) . . yes
C56 H56 1.01(2) . . yes
C61 C62 1.387(2) . . yes
C61 C66 1.403(2) . . yes
C62 H62 0.97(2) . . yes
C62 C63 1.385(3) . . yes
C63 H63 0.99(3) . . yes
C63 C64 1.384(3) . . yes
C64 H64 1.01(2) . . yes
C64 C65 1.366(4) . . yes
C65 H65 0.95(2) . . yes
C65 C66 1.390(3) . . yes
C66 H66 0.90(2) . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 19591826
