#------------------------------------------------------------------------------
#$Date: 2017-02-14 14:43:37 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062289.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_4062289
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
_publ_section_title
;
 Synthesis and Unusual Thermal Behavior of (Lithium phosphino/amino)
 Difluorosilanes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4136
_journal_page_last               4144
_journal_paper_doi               10.1021/om0304412
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C39 H65 P2 Si3'
_chemical_formula_weight         680.12
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7121(14)
_cell_length_b                   28.021(4)
_cell_length_c                   15.778(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4294.0(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.052
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4062289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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 1.1315(2) 0.69763(8) -0.02495(16) 0.0387(7) Uani 0.426(2) 1 d P . 1
Si1' Si 1.02719(18) 0.69769(6) -0.07593(11) 0.0365(5) Uani 0.574(2) 1 d P . 1
P1 P 0.9582(4) 0.7500 -0.0036(2) 0.0398(10) Uani 0.425(4) 2 d SP . 1
P1' P 1.0411(3) 0.7500 0.03222(17) 0.0410(8) Uani 0.573(4) 2 d SP . 1
P2 P 1.2475(3) 0.7500 -0.1089(2) 0.0470(11) Uani 0.425(4) 2 d SP . 1
P2' P 1.1293(3) 0.7500 -0.16696(16) 0.0437(8) Uani 0.573(4) 2 d SP . 1
Si2 Si 0.8697(12) 0.7500 0.1278(13) 0.052(3) Uani 0.54(6) 2 d SP . 1
Si2' Si 0.857(2) 0.7500 0.112(2) 0.070(5) Uani 0.46(6) 2 d SP . 1
C1 C 1.0999(4) 0.63436(12) -0.0695(2) 0.0399(9) Uani 1 1 d . . 1
C2 C 1.0124(4) 0.60941(13) -0.1254(2) 0.0410(9) Uani 1 1 d . . 1
C3 C 1.0375(4) 0.56161(13) -0.1431(2) 0.0456(9) Uani 1 1 d . . 1
H3A H 0.9768 0.5453 -0.1804 0.055 Uiso 1 1 calc R . 1
C4 C 1.1475(4) 0.53673(13) -0.1085(3) 0.0441(9) Uani 1 1 d . . 1
C5 C 1.2303(4) 0.56118(14) -0.0534(3) 0.0515(11) Uani 1 1 d . . 1
H5A H 1.3050 0.5446 -0.0280 0.062 Uiso 1 1 calc R . 1
C6 C 1.2111(4) 0.60921(14) -0.0324(3) 0.0462(10) Uani 1 1 d . . 1
C7 C 0.8883(5) 0.63418(14) -0.1659(3) 0.0555(12) Uani 1 1 d . . 1
C8 C 0.9590(10) 0.6842(3) -0.2141(7) 0.0577(17) Uani 0.426(2) 1 d P . 1
C8' C 0.7457(7) 0.6001(2) -0.1516(6) 0.0577(17) Uani 0.574(2) 1 d P . 1
C9 C 0.8491(11) 0.6080(3) -0.2484(7) 0.0544(16) Uani 0.426(2) 1 d P . 1
C9' C 0.8513(8) 0.6788(3) -0.1115(5) 0.0544(16) Uani 0.574(2) 1 d P . 1
C10 C 0.7912(12) 0.6490(4) -0.1081(7) 0.0578(16) Uani 0.426(2) 1 d P . 1
C10' C 0.9011(9) 0.6424(3) -0.2562(5) 0.0578(16) Uani 0.574(2) 1 d P . 1
C11 C 1.1726(4) 0.48403(14) -0.1297(3) 0.0546(11) Uani 1 1 d . . 1
C12 C 1.0623(14) 0.4609(4) -0.1796(12) 0.102(3) Uani 0.502(4) 1 d P . 1
C12' C 1.2982(14) 0.4641(4) -0.0913(12) 0.102(3) Uani 0.498(4) 1 d P . 1
C13 C 1.3137(13) 0.4799(3) -0.1720(9) 0.086(3) Uani 0.502(4) 1 d P . 1
C13' C 1.0391(13) 0.4557(3) -0.1047(9) 0.086(3) Uani 0.498(4) 1 d P . 1
C14 C 1.1867(16) 0.4563(3) -0.0396(7) 0.093(3) Uani 0.502(4) 1 d P . 1
C14' C 1.1791(17) 0.4793(3) -0.2292(7) 0.093(3) Uani 0.498(4) 1 d P . 1
C15 C 1.3086(4) 0.63357(15) 0.0308(3) 0.0602(12) Uani 1 1 d . . 1
C16 C 1.2305(12) 0.6785(5) 0.0702(9) 0.075(2) Uani 0.426(2) 1 d P . 1
C16' C 1.4406(8) 0.6038(3) 0.0404(6) 0.075(2) Uani 0.574(2) 1 d P . 1
C17 C 1.3246(12) 0.5984(4) 0.1200(7) 0.0657(18) Uani 0.426(2) 1 d P . 1
C17' C 1.3688(9) 0.6822(3) -0.0168(5) 0.0657(18) Uani 0.574(2) 1 d P . 1
C18 C 1.4458(12) 0.6413(4) 0.0019(7) 0.0659(18) Uani 0.426(2) 1 d P . 1
C18' C 1.2391(8) 0.6461(3) 0.1060(6) 0.0659(18) Uani 0.574(2) 1 d P . 1
C21 C 0.6829(15) 0.7500 0.0616(11) 0.103(6) Uani 0.50 2 d SP . 1
C22 C 0.997(2) 0.7500 0.2198(10) 0.143(10) Uani 0.50 2 d SP . 1
C23 C 0.855(3) 0.6909(11) 0.168(2) 0.226(18) Uani 0.50 1 d P . 1
C24 C 0.773(2) 0.6931(7) 0.1382(12) 0.137(10) Uani 0.50 1 d P . 1
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 Si1' 1.293(3) . ?
Si1 C16 1.862(12) . ?
Si1 C1 1.932(4) . ?
Si1 P1' 1.934(3) . ?
Si1 P1 2.258(4) . ?
Si1 P2 2.276(4) . ?
Si1 C17' 2.348(9) . ?
Si1 P2' 2.679(3) . ?
Si1' C9' 1.874(8) . ?
Si1' C1 1.912(4) . ?
Si1' P1 1.975(3) . ?
Si1' P1' 2.254(3) . ?
Si1' P2' 2.279(3) . ?
Si1' C8 2.309(11) . ?
Si1' P2 2.646(3) . ?
P1 P1' 0.983(4) . ?
P1 Si1' 1.975(3) 7_575 ?
P1 Si2' 2.07(3) . ?
P1 Si2 2.244(19) . ?
P1 Si1 2.258(4) 7_575 ?
P1' Si1 1.934(3) 7_575 ?
P1' Si2' 2.187(19) . ?
P1' Si2 2.246(15) . ?
P1' Si1' 2.254(3) 7_575 ?
P2 P2' 1.468(5) . ?
P2 Si1 2.276(4) 7_575 ?
P2 Si1' 2.646(3) 7_575 ?
P2' Si1' 2.280(3) 7_575 ?
P2' Si1 2.679(3) 7_575 ?
Si2 C23 1.78(3) . ?
Si2 C23 1.78(3) 7_575 ?
Si2 C24 1.859(17) . ?
Si2 C24 1.859(17) 7_575 ?
Si2 C22 1.91(3) . ?
Si2 C21 2.09(2) . ?
Si2' C24 1.839(19) . ?
Si2' C24 1.839(19) 7_575 ?
Si2' C21 1.87(3) . ?
Si2' C23 1.88(3) . ?
Si2' C23 1.88(3) 7_575 ?
Si2' C22 2.18(4) . ?
C1 C2 1.410(5) . ?
C1 C6 1.417(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.531(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.367(6) . ?
C4 C11 1.534(5) . ?
C5 C6 1.399(5) . ?
C6 C15 1.534(6) . ?
C7 C10 1.377(11) . ?
C7 C10' 1.448(9) . ?
C7 C9 1.540(11) . ?
C7 C9' 1.560(8) . ?
C7 C8' 1.698(8) . ?
C7 C8 1.736(10) . ?
C8 C10' 1.459(12) . ?
C8 C9' 1.933(14) . ?
C8' C10 1.595(13) . ?
C8' C9 1.841(15) . ?
C9 C10' 1.094(11) . ?
C9' C10 1.022(12) . ?
C11 C12' 1.472(12) . ?
C11 C12 1.480(13) . ?
C11 C13 1.529(11) . ?
C11 C13' 1.570(11) . ?
C11 C14' 1.578(12) . ?
C11 C14 1.625(11) . ?
C12 C13' 1.213(18) . ?
C12 C14' 1.471(19) . ?
C12' C13 1.356(19) . ?
C12' C14 1.374(18) . ?
C13 C14' 1.590(19) . ?
C13' C14 1.763(19) . ?
C15 C18' 1.410(9) . ?
C15 C18 1.425(12) . ?
C15 C16' 1.537(9) . ?
C15 C16 1.596(13) . ?
C15 C17' 1.662(9) . ?
C15 C17 1.724(11) . ?
C16 C18' 1.071(13) . ?
C16 C17' 1.924(17) . ?
C16' C18 1.215(14) . ?
C16' C17 1.694(15) . ?
C17 C18' 1.589(14) . ?
C17' C18 1.399(14) . ?
C23 C24 0.93(3) . ?
