#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101413.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_8101413
loop_
_publ_author_name
'Antomattei, Augie'
'Soderquist, John A.'
'Huang, Songping D.'
_publ_section_title
;
Crystal structure of hexaisopropyldisilane, C₁₈H₄₂Si₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_page_last               44
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C18 H42 Si2'
_chemical_formula_sum            'C18 H42 Si2'
_chemical_formula_weight         314.70
_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
_cell_angle_beta                 100.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.970(4)
_cell_length_b                   15.315(2)
_cell_length_c                   16.023(2)
_cell_measurement_temperature    298(1)
_cell_volume                     2164.4(9)
_diffrn_ambient_temperature      298(1)
_exptl_crystal_density_diffrn    0.966
_refine_ls_R_factor_obs          0.0439
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101413
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+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_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Si(1) 0.14182(5) 0.29427(3) 0.56101(3) 0.0361(1) 1.000 . Uani d ?
Si(2) 0.31681(5) 0.17681(3) 0.61097(3) 0.0358(1) 1.000 . Uani d ?
C(1) 0.2398(2) 0.4002(1) 0.5393(1) 0.0561(6) 1.000 . Uani d ?
C(2) 0.3237(3) 0.4503(2) 0.6160(2) 0.0825(9) 1.000 . Uani d ?
C(3) 0.3434(3) 0.3912(2) 0.4733(2) 0.0817(9) 1.000 . Uani d ?
C(4) 0.0218(2) 0.2615(1) 0.4542(1) 0.0473(5) 1.000 . Uani d ?
C(5) -0.0470(3) 0.3367(2) 0.3967(1) 0.0792(8) 1.000 . Uani d ?
C(6) -0.1037(3) 0.1961(2) 0.4630(2) 0.0711(7) 1.000 . Uani d ?
C(7) 0.0053(2) 0.3171(1) 0.6373(1) 0.0518(6) 1.000 . Uani d ?
C(8) -0.1034(3) 0.3941(2) 0.6100(2) 0.0868(9) 1.000 . Uani d ?
C(9) 0.0756(3) 0.3267(2) 0.7309(1) 0.0780(8) 1.000 . Uani d ?
C(10) 0.2448(2) 0.1042(1) 0.6922(1) 0.0510(5) 1.000 . Uani d ?
C(11) 0.0784(2) 0.0763(2) 0.6724(2) 0.0678(7) 1.000 . Uani d ?
C(12) 0.3439(3) 0.0237(2) 0.7154(2) 0.0894(9) 1.000 . Uani d ?
C(13) 0.5081(2) 0.2263(1) 0.6648(1) 0.0520(5) 1.000 . Uani d ?
C(14) 0.6475(2) 0.1669(2) 0.6699(2) 0.0749(8) 1.000 . Uani d ?
C(15) 0.5038(3) 0.2637(2) 0.7527(2) 0.0770(8) 1.000 . Uani d ?
C(16) 0.3632(2) 0.1053(1) 0.5216(1) 0.0490(5) 1.000 . Uani d ?
C(17) 0.4328(3) 0.1554(2) 0.4558(1) 0.0716(8) 1.000 . Uani d ?
C(18) 0.2341(3) 0.0472(2) 0.4764(2) 0.0718(7) 1.000 . Uani d ?
H(1) 0.1614 0.4382 0.5147 0.069 1.000 . Uiso c ?
H(2) 0.4165 0.4186 0.6404 0.104 1.000 . Uiso c ?
H(3) 0.3557 0.5062 0.5990 0.104 1.000 . Uiso c ?
H(4) 0.2651 0.4567 0.6580 0.104 1.000 . Uiso c ?
H(5) 0.4318 0.3583 0.4954 0.100 1.000 . Uiso c ?
H(6) 0.2895 0.3596 0.4240 0.100 1.000 . Uiso c ?
H(7) 0.3714 0.4463 0.4548 0.100 1.000 . Uiso c ?
H(8) 0.0884 0.2314 0.4230 0.058 1.000 . Uiso c ?
H(9) 0.0278 0.3790 0.3905 0.103 1.000 . Uiso c ?
H(10) -0.0955 0.3168 0.3427 0.103 1.000 . Uiso c ?
H(11) -0.1235 0.3661 0.4229 0.103 1.000 . Uiso c ?
H(12) -0.1776 0.2239 0.4893 0.087 1.000 . Uiso c ?
H(13) -0.1499 0.1744 0.4091 0.087 1.000 . Uiso c ?
H(14) -0.0614 0.1481 0.4979 0.087 1.000 . Uiso c ?
H(15) -0.0579 0.2672 0.6331 0.062 1.000 . Uiso c ?
H(16) -0.0486 0.4475 0.6181 0.107 1.000 . Uiso c ?
H(17) -0.1438 0.3883 0.5498 0.107 1.000 . Uiso c ?
H(18) -0.1827 0.3934 0.6401 0.107 1.000 . Uiso c ?
H(19) 0.1393 0.2788 0.7485 0.097 1.000 . Uiso c ?
H(20) 0.1258 0.3795 0.7412 0.097 1.000 . Uiso c ?
H(21) -0.0077 0.3248 0.7631 0.097 1.000 . Uiso c ?
H(22) 0.2555 0.1381 0.7437 0.062 1.000 . Uiso c ?
H(23) 0.0136 0.1275 0.6593 0.085 1.000 . Uiso c ?
H(24) 0.0597 0.0389 0.6246 0.085 1.000 . Uiso c ?
H(25) 0.0484 0.0481 0.7197 0.085 1.000 . Uiso c ?
H(26) 0.3217 -0.0070 0.7621 0.107 1.000 . Uiso c ?
H(27) 0.3332 -0.0162 0.6670 0.107 1.000 . Uiso c ?
H(28) 0.4509 0.0399 0.7271 0.107 1.000 . Uiso c ?
H(29) 0.5266 0.2746 0.6310 0.065 1.000 . Uiso c ?
H(30) 0.6417 0.1203 0.7078 0.091 1.000 . Uiso c ?
H(31) 0.6517 0.1444 0.6149 0.091 1.000 . Uiso c ?
H(32) 0.7375 0.2001 0.6894 0.091 1.000 . Uiso c ?
H(33) 0.5933 0.2957 0.7725 0.095 1.000 . Uiso c ?
H(34) 0.4178 0.2999 0.7497 0.095 1.000 . Uiso c ?
H(35) 0.4964 0.2164 0.7911 0.095 1.000 . Uiso c ?
H(36) 0.4424 0.0656 0.5487 0.059 1.000 . Uiso c ?
H(37) 0.5152 0.1922 0.4826 0.089 1.000 . Uiso c ?
H(38) 0.4704 0.1172 0.4177 0.089 1.000 . Uiso c ?
H(39) 0.3578 0.1928 0.4233 0.089 1.000 . Uiso c ?
H(40) 0.1558 0.0824 0.4449 0.093 1.000 . Uiso c ?
H(41) 0.2686 0.0070 0.4390 0.093 1.000 . Uiso c ?
H(42) 0.1900 0.0141 0.5173 0.093 1.000 . Uiso c ?
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(1) Si(2) 2.4255(8) . . yes
Si(1) C(1) 1.906(2) . . yes
Si(1) C(4) 1.916(2) . . yes
Si(1) C(7) 1.914(2) . . yes
Si(2) C(10) 1.911(2) . . yes
Si(2) C(13) 1.930(2) . . yes
Si(2) C(16) 1.907(2) . . yes
C(1) C(2) 1.526(3) . . yes
C(1) C(3) 1.536(3) . . yes
C(1) H(1) 0.94 . . no
C(2) H(2) 0.98 . . no
C(2) H(3) 0.96 . . no
C(2) H(4) 0.93 . . no
C(3) H(5) 0.95 . . no
C(3) H(6) 0.98 . . no
C(3) H(7) 0.94 . . no
C(4) C(5) 1.533(3) . . yes
C(4) C(6) 1.533(3) . . yes
C(4) H(8) 0.96 . . no
C(5) H(9) 0.95 . . no
C(5) H(10) 0.95 . . no
C(5) H(11) 0.98 . . no
C(6) H(12) 0.95 . . no
C(6) H(13) 0.95 . . no
C(6) H(14) 0.96 . . no
C(7) C(8) 1.543(3) . . yes
C(7) C(9) 1.525(3) . . yes
C(7) H(15) 0.95 . . no
C(8) H(16) 0.95 . . no
C(8) H(17) 0.97 . . no
C(8) H(18) 0.93 . . no
C(9) H(19) 0.94 . . no
C(9) H(20) 0.93 . . no
C(9) H(21) 0.98 . . no
C(10) C(11) 1.530(3) . . yes
C(10) C(12) 1.526(3) . . yes
C(10) H(22) 0.96 . . no
C(11) H(23) 0.98 . . no
C(11) H(24) 0.95 . . no
C(11) H(25) 0.95 . . no
C(12) H(26) 0.94 . . no
C(12) H(27) 0.98 . . no
C(12) H(28) 0.98 . . no
C(13) C(14) 1.536(3) . . yes
C(13) C(15) 1.528(3) . . yes
C(13) H(29) 0.95 . . no
C(14) H(30) 0.94 . . no
C(14) H(31) 0.95 . . no
C(14) H(32) 0.96 . . no
C(15) H(33) 0.94 . . no
C(15) H(34) 0.94 . . no
C(15) H(35) 0.96 . . no
C(16) C(17) 1.526(3) . . yes
C(16) C(18) 1.535(3) . . yes
C(16) H(36) 0.98 . . no
C(17) H(37) 0.97 . . no
C(17) H(38) 0.95 . . no
C(17) H(39) 0.96 . . no
C(18) H(40) 0.95 . . no
C(18) H(41) 0.95 . . no
C(18) H(42) 0.97 . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 15121240
