#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/19/4061957.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_4061957
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         'C42 H48 Si6, C4 H8 O2'
_chemical_formula_sum            'C46 H56 O2 Si6'
_chemical_formula_weight         809.45
_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                 93.8309(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3565(4)
_cell_length_b                   23.1823(7)
_cell_length_c                   15.4010(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4401.8(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.221
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061957
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 0.17542(7) 0.10039(3) 0.06028(5) 0.0223(2) Uani 1 1 d . . .
Si2 Si 0.10104(7) 0.08359(3) 0.19551(5) 0.0234(2) Uani 1 1 d . . .
Si3 Si 0.19956(7) 0.12513(3) 0.31575(5) 0.0241(2) Uani 1 1 d . . .
Si4 Si 0.37873(7) 0.08959(3) 0.32155(5) 0.0217(2) Uani 1 1 d . . .
Si5 Si 0.45338(7) 0.08542(3) 0.18398(5) 0.0228(2) Uani 1 1 d . . .
Si6 Si 0.35445(7) 0.13663(3) 0.07286(5) 0.0232(2) Uani 1 1 d . . .
C11 C 0.0837(2) 0.14748(12) -0.01355(18) 0.0234(7) Uani 1 1 d . . .
C21 C 0.0491(2) 0.12657(13) -0.09600(18) 0.0258(7) Uani 1 1 d . . .
H21 H 0.0727 0.0895 -0.1128 0.031 Uiso 1 1 calc R . .
C31 C -0.0182(2) 0.15776(13) -0.15399(19) 0.0280(8) Uani 1 1 d . . .
H31 H -0.0384 0.1419 -0.2096 0.034 Uiso 1 1 calc R . .
C41 C -0.1298(2) 0.24441(13) -0.18992(19) 0.0289(8) Uani 1 1 d . . .
H41 H -0.1509 0.2294 -0.2459 0.035 Uiso 1 1 calc R . .
C51 C -0.1688(2) 0.29553(14) -0.16641(19) 0.0302(8) Uani 1 1 d . . .
H51 H -0.2187 0.3154 -0.2053 0.036 Uiso 1 1 calc R . .
C61 C -0.1755(3) 0.37420(13) -0.0578(2) 0.0340(8) Uani 1 1 d . . .
H61 H -0.2261 0.3946 -0.0955 0.041 Uiso 1 1 calc R . .
C71 C -0.1418(3) 0.39816(13) 0.0217(2) 0.0363(8) Uani 1 1 d . . .
H71 H -0.1687 0.4348 0.0377 0.044 Uiso 1 1 calc R . .
C81 C -0.0695(3) 0.36912(13) 0.0779(2) 0.0311(8) Uani 1 1 d . . .
H81 H -0.0464 0.3862 0.1321 0.037 Uiso 1 1 calc R . .
C91 C 0.0426(2) 0.28213(12) 0.11369(19) 0.0274(8) Uani 1 1 d . . .
H91 H 0.0666 0.2980 0.1686 0.033 Uiso 1 1 calc R . .
C101 C 0.0777(2) 0.22930(12) 0.09187(18) 0.0253(7) Uani 1 1 d . . .
H101 H 0.1247 0.2088 0.1323 0.030 Uiso 1 1 calc R . .
C111 C -0.0568(2) 0.21175(12) -0.13248(18) 0.0237(7) Uani 1 1 d . . .
C121 C -0.1369(2) 0.32088(12) -0.0838(2) 0.0279(8) Uani 1 1 d . . .
C131 C -0.0294(2) 0.31494(12) 0.05664(18) 0.0243(7) Uani 1 1 d . . .
C141 C 0.0464(2) 0.20284(12) 0.00944(17) 0.0204(7) Uani 1 1 d . . .
C151 C -0.0243(2) 0.23493(12) -0.04927(17) 0.0209(7) Uani 1 1 d . . .
C161 C -0.0634(2) 0.29039(12) -0.02521(18) 0.0237(7) Uani 1 1 d . . .
C12 C 0.4684(2) 0.13165(12) 0.40406(18) 0.0219(7) Uani 1 1 d . . .
C22 C 0.4984(2) 0.10705(13) 0.48540(19) 0.0279(8) Uani 1 1 d . . .
H22 H 0.4717 0.0698 0.4981 0.033 Uiso 1 1 calc R . .
C32 C 0.5650(2) 0.13470(13) 0.54767(19) 0.0282(8) Uani 1 1 d . . .
H32 H 0.5821 0.1164 0.6020 0.034 Uiso 1 1 calc R . .
C42 C 0.6811(2) 0.21809(13) 0.59366(19) 0.0261(7) Uani 1 1 d . . .
H42 H 0.6995 0.2005 0.6484 0.031 Uiso 1 1 calc R . .
C52 C 0.7242(2) 0.26936(13) 0.57565(19) 0.0277(8) Uani 1 1 d . . .
H52 H 0.7731 0.2871 0.6178 0.033 Uiso 1 1 calc R . .
C62 C 0.7441(2) 0.35099(12) 0.4733(2) 0.0286(8) Uani 1 1 d . . .
H62 H 0.7930 0.3697 0.5144 0.034 Uiso 1 1 calc R . .
C72 C 0.7189(2) 0.37633(12) 0.3936(2) 0.0287(8) Uani 1 1 d . . .
H72 H 0.7512 0.4122 0.3803 0.034 Uiso 1 1 calc R . .
C82 C 0.6478(2) 0.35072(12) 0.33301(19) 0.0266(7) Uani 1 1 d . . .
H82 H 0.6311 0.3693 0.2788 0.032 Uiso 1 1 calc R . .
C92 C 0.5263(2) 0.26902(12) 0.28924(18) 0.0252(7) Uani 1 1 d . . .
H92 H 0.5072 0.2869 0.2349 0.030 Uiso 1 1 calc R . .
C102 C 0.4834(2) 0.21705(12) 0.30685(18) 0.0241(7) Uani 1 1 d . . .
H102 H 0.4346 0.1995 0.2645 0.029 Uiso 1 1 calc R . .
C112 C 0.6075(2) 0.18904(12) 0.53201(17) 0.0234(7) Uani 1 1 d . . .
C122 C 0.6986(2) 0.29815(12) 0.49426(18) 0.0236(7) Uani 1 1 d . . .
C132 C 0.5996(2) 0.29766(12) 0.35015(18) 0.0224(7) Uani 1 1 d . . .
C142 C 0.5093(2) 0.18750(11) 0.38759(17) 0.0200(7) Uani 1 1 d . . .
C152 C 0.5802(2) 0.21597(12) 0.45032(18) 0.0207(7) Uani 1 1 d . . .
C162 C 0.6255(2) 0.27088(12) 0.43184(18) 0.0222(7) Uani 1 1 d . . .
C1 C 0.1832(3) 0.02796(12) 0.00462(19) 0.0308(8) Uani 1 1 d . . .
H1A H 0.2285 0.0017 0.0414 0.046 Uiso 1 1 calc R . .
H1B H 0.2151 0.0328 -0.0515 0.046 Uiso 1 1 calc R . .
H1C H 0.1101 0.0118 -0.0049 0.046 Uiso 1 1 calc R . .
C2A C 0.1034(3) 0.00313(12) 0.21520(19) 0.0341(8) Uani 1 1 d . . .
H2A H 0.1787 -0.0104 0.2204 0.051 Uiso 1 1 calc R . .
H2B H 0.0642 -0.0165 0.1663 0.051 Uiso 1 1 calc R . .
H2C H 0.0686 -0.0055 0.2691 0.051 Uiso 1 1 calc R . .
C2B C -0.0461(2) 0.10583(14) 0.1903(2) 0.0347(8) Uani 1 1 d . . .
H2D H -0.0520 0.1471 0.1769 0.052 Uiso 1 1 calc R . .
H2E H -0.0761 0.0983 0.2465 0.052 Uiso 1 1 calc R . .
H2F H -0.0867 0.0837 0.1447 0.052 Uiso 1 1 calc R . .
C3A C 0.1949(3) 0.20631(13) 0.3178(2) 0.0339(8) Uani 1 1 d . . .
H3A H 0.2318 0.2217 0.2684 0.051 Uiso 1 1 calc R . .
H3B H 0.2312 0.2203 0.3723 0.051 Uiso 1 1 calc R . .
H3C H 0.1191 0.2192 0.3138 0.051 Uiso 1 1 calc R . .
C3B C 0.1349(3) 0.09779(14) 0.41553(19) 0.0384(9) Uani 1 1 d . . .
H3D H 0.1452 0.0560 0.4203 0.058 Uiso 1 1 calc R . .
H3E H 0.0572 0.1066 0.4106 0.058 Uiso 1 1 calc R . .
H3F H 0.1688 0.1166 0.4674 0.058 Uiso 1 1 calc R . .
C4 C 0.3740(2) 0.01279(12) 0.36277(19) 0.0291(8) Uani 1 1 d . . .
H4A H 0.3296 -0.0107 0.3213 0.044 Uiso 1 1 calc R . .
H4B H 0.3422 0.0123 0.4194 0.044 Uiso 1 1 calc R . .
H4C H 0.4477 -0.0029 0.3690 0.044 Uiso 1 1 calc R . .
C5A C 0.4496(3) 0.00735(12) 0.1502(2) 0.0372(8) Uani 1 1 d . . .
H5A H 0.3748 -0.0068 0.1492 0.056 Uiso 1 1 calc R . .
H5B H 0.4954 -0.0154 0.1919 0.056 Uiso 1 1 calc R . .
H5C H 0.4767 0.0036 0.0921 0.056 Uiso 1 1 calc R . .
C5B C 0.6008(2) 0.10745(14) 0.1909(2) 0.0355(8) Uani 1 1 d . . .
H5D H 0.6065 0.1490 0.2018 0.053 Uiso 1 1 calc R . .
H5E H 0.6326 0.0983 0.1359 0.053 Uiso 1 1 calc R . .
H5F H 0.6399 0.0865 0.2385 0.053 Uiso 1 1 calc R . .
C6A C 0.3617(3) 0.21769(12) 0.0850(2) 0.0312(8) Uani 1 1 d . . .
H6A H 0.3284 0.2292 0.1383 0.047 Uiso 1 1 calc R . .
H6B H 0.3228 0.2359 0.0347 0.047 Uiso 1 1 calc R . .
H6C H 0.4378 0.2300 0.0882 0.047 Uiso 1 1 calc R . .
C6B C 0.4164(3) 0.11900(14) -0.03224(19) 0.0368(8) Uani 1 1 d . . .
H6D H 0.4066 0.0779 -0.0451 0.055 Uiso 1 1 calc R . .
H6E H 0.4940 0.1281 -0.0269 0.055 Uiso 1 1 calc R . .
H6F H 0.3809 0.1419 -0.0795 0.055 Uiso 1 1 calc R . .
O13 O 0.3726(2) 0.44894(10) 0.17320(17) 0.0560(7) Uani 1 1 d . . .
C23 C 0.3457(3) 0.39347(17) 0.2039(3) 0.0625(12) Uani 1 1 d . . .
H23A H 0.4063 0.3788 0.2431 0.075 Uiso 1 1 calc R . .
H23B H 0.3357 0.3667 0.1540 0.075 Uiso 1 1 calc R . .
C33 C 0.2457(3) 0.39463(18) 0.2512(2) 0.0576(11) Uani 1 1 d . . .
H33A H 0.2274 0.3548 0.2684 0.069 Uiso 1 1 calc R . .
H33B H 0.2586 0.4177 0.3049 0.069 Uiso 1 1 calc R . .
O43 O 0.1583(2) 0.41802(13) 0.20103(18) 0.0701(8) Uani 1 1 d . . .
C53 C 0.1853(3) 0.47296(19) 0.1688(3) 0.0765(14) Uani 1 1 d . . .
H53A H 0.1951 0.5004 0.2180 0.092 Uiso 1 1 calc R . .
H53B H 0.1247 0.4871 0.1292 0.092 Uiso 1 1 calc R . .
C63 C 0.2853(3) 0.47147(17) 0.1217(2) 0.0581(11) Uani 1 1 d . . .
H63A H 0.2728 0.4476 0.0687 0.070 Uiso 1 1 calc R . .
H63B H 0.3032 0.5111 0.1033 0.070 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 C1 1.891(3) . ?
Si1 C11 1.897(3) . ?
Si1 Si6 2.3621(12) . ?
Si1 Si2 2.3642(11) . ?
Si2 C2B 1.887(3) . ?
Si2 C2A 1.890(3) . ?
Si2 Si3 2.3532(11) . ?
Si3 C3A 1.883(3) . ?
Si3 C3B 1.888(3) . ?
Si3 Si4 2.3584(11) . ?
Si4 C4 1.892(3) . ?
Si4 C12 1.898(3) . ?
Si4 Si5 2.3687(11) . ?
Si5 C5A 1.883(3) . ?
Si5 C5B 1.888(3) . ?
Si5 Si6 2.3566(11) . ?
Si6 C6B 1.881(3) . ?
Si6 C6A 1.890(3) . ?
C11 C21 1.399(4) . ?
C11 C141 1.416(4) . ?
C21 C31 1.383(4) . ?
C21 H21 0.9500 . ?
C31 C111 1.387(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.338(4) . ?
C41 C111 1.436(4) . ?
C41 H41 0.9500 . ?
C51 C121 1.432(4) . ?
C51 H51 0.9500 . ?
C61 C71 1.383(4) . ?
C61 C121 1.393(4) . ?
C61 H61 0.9500 . ?
C71 C81 1.377(4) . ?
C71 H71 0.9500 . ?
C81 C131 1.397(4) . ?
C81 H81 0.9500 . ?
C91 C101 1.349(4) . ?
C91 C131 1.428(4) . ?
C91 H91 0.9500 . ?
C101 C141 1.439(4) . ?
C101 H101 0.9500 . ?
C111 C151 1.422(4) . ?
C121 C161 1.425(4) . ?
C131 C161 1.421(4) . ?
C141 C151 1.425(4) . ?
C151 C161 1.431(4) . ?
C12 C22 1.404(4) . ?
C12 C142 1.419(4) . ?
C22 C32 1.379(4) . ?
C22 H22 0.9500 . ?
C32 C112 1.392(4) . ?
C32 H32 0.9500 . ?
C42 C52 1.339(4) . ?
C42 C112 1.438(4) . ?
C42 H42 0.9500 . ?
C52 C122 1.437(4) . ?
C52 H52 0.9500 . ?
C62 C72 1.377(4) . ?
C62 C122 1.395(4) . ?
C62 H62 0.9500 . ?
C72 C82 1.373(4) . ?
C72 H72 0.9500 . ?
C82 C132 1.399(4) . ?
C82 H82 0.9500 . ?
C92 C102 1.351(4) . ?
C92 C132 1.424(4) . ?
C92 H92 0.9500 . ?
C102 C142 1.437(4) . ?
C102 H102 0.9500 . ?
C112 C152 1.425(4) . ?
C122 C162 1.422(4) . ?
C132 C162 1.420(4) . ?
C142 C152 1.422(4) . ?
C152 C162 1.427(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
C5B H5D 0.9800 . ?
C5B H5E 0.9800 . ?
C5B H5F 0.9800 . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
O13 C63 1.397(4) . ?
O13 C23 1.417(4) . ?
C23 C33 1.476(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C33 O43 1.395(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O43 C53 1.415(5) . ?
C53 C63 1.474(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153946
