#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062282.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_4062282
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            'C42 H67 F2 N Si3'
_chemical_formula_weight         708.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   15.9934(9)
_cell_length_b                   23.5445(12)
_cell_length_c                   11.4333(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4305.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.093
_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               4062282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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 -0.02002(5) 0.45158(3) -0.06856(7) 0.0372(2) Uani 1 1 d . . .
Si2 Si -0.00303(6) 0.36185(4) -0.26358(7) 0.0495(2) Uani 1 1 d . . .
Si3 Si 0.09908(6) 0.46952(3) -0.26073(8) 0.0445(2) Uani 1 1 d . . .
F1 F -0.04031(13) 0.51477(8) -0.10590(15) 0.0622(6) Uani 1 1 d . . .
F2 F -0.10835(11) 0.42229(9) -0.05437(17) 0.0700(6) Uani 1 1 d . . .
N1 N 0.03109(15) 0.42253(9) -0.18488(19) 0.0356(6) Uani 1 1 d . . .
C1 C -0.0873(3) 0.32148(16) -0.1903(3) 0.0744(12) Uani 1 1 d . . .
H1A H -0.1354 0.3454 -0.1809 0.112 Uiso 1 1 calc R . .
H1B H -0.0683 0.3090 -0.1150 0.112 Uiso 1 1 calc R . .
H1C H -0.1019 0.2891 -0.2371 0.112 Uiso 1 1 calc R . .
C2 C 0.0841(3) 0.31058(15) -0.2865(4) 0.0779(12) Uani 1 1 d . . .
H2A H 0.1074 0.3001 -0.2122 0.117 Uiso 1 1 calc R . .
H2B H 0.1266 0.3279 -0.3338 0.117 Uiso 1 1 calc R . .
H2C H 0.0632 0.2773 -0.3252 0.117 Uiso 1 1 calc R . .
C3 C -0.0448(3) 0.38455(17) -0.4080(3) 0.0701(11) Uani 1 1 d . . .
H3A H -0.0904 0.4105 -0.3965 0.105 Uiso 1 1 calc R . .
H3B H -0.0643 0.3519 -0.4503 0.105 Uiso 1 1 calc R . .
H3C H -0.0014 0.4029 -0.4519 0.105 Uiso 1 1 calc R . .
C4 C 0.1730(2) 0.43435(15) -0.3633(3) 0.0629(10) Uani 1 1 d . . .
H4A H 0.2082 0.4086 -0.3207 0.094 Uiso 1 1 calc R . .
H4B H 0.2069 0.4626 -0.4010 0.094 Uiso 1 1 calc R . .
H4C H 0.1421 0.4137 -0.4213 0.094 Uiso 1 1 calc R . .
C5 C 0.0387(2) 0.52071(14) -0.3517(3) 0.0626(10) Uani 1 1 d . . .
H5A H 0.0019 0.5002 -0.4029 0.094 Uiso 1 1 calc R . .
H5B H 0.0766 0.5432 -0.3973 0.094 Uiso 1 1 calc R . .
H5C H 0.0064 0.5451 -0.3017 0.094 Uiso 1 1 calc R . .
C6 C 0.1645(2) 0.50693(14) -0.1504(3) 0.0574(9) Uani 1 1 d . . .
H6A H 0.1995 0.4799 -0.1109 0.086 Uiso 1 1 calc R . .
H6B H 0.1290 0.5255 -0.0946 0.086 Uiso 1 1 calc R . .
H6C H 0.1989 0.5347 -0.1889 0.086 Uiso 1 1 calc R . .
C7 C 0.02697(17) 0.45731(11) 0.0809(2) 0.0320(6) Uani 1 1 d . . .
C8 C 0.07563(17) 0.41297(11) 0.1330(2) 0.0308(6) Uani 1 1 d . . .
C9 C 0.11557(17) 0.42220(11) 0.2403(3) 0.0368(7) Uani 1 1 d . . .
H9A H 0.1484 0.3935 0.2719 0.044 Uiso 1 1 calc R . .
C10 C 0.10754(19) 0.47266(11) 0.3003(2) 0.0385(7) Uani 1 1 d . . .
H10A H 0.1370 0.4788 0.3693 0.046 Uiso 1 1 calc R . .
C11 C 0.05509(18) 0.51404(11) 0.2561(3) 0.0360(7) Uani 1 1 d . . .
H11A H 0.0467 0.5472 0.2987 0.043 Uiso 1 1 calc R . .
C12 C 0.01453(17) 0.50724(10) 0.1494(2) 0.0313(6) Uani 1 1 d . . .
C13 C 0.08108(17) 0.35312(10) 0.0874(2) 0.0314(6) Uani 1 1 d . . .
C14 C 0.15798(18) 0.33119(11) 0.0464(3) 0.0362(7) Uani 1 1 d . . .
C15 C 0.1624(2) 0.27401(12) 0.0171(3) 0.0415(8) Uani 1 1 d . . .
H15A H 0.2124 0.2598 -0.0125 0.050 Uiso 1 1 calc R . .
C16 C 0.0956(2) 0.23734(11) 0.0300(3) 0.0404(7) Uani 1 1 d . . .
C17 C 0.0212(2) 0.25961(11) 0.0734(3) 0.0418(7) Uani 1 1 d . . .
H17A H -0.0245 0.2355 0.0822 0.050 Uiso 1 1 calc R . .
C18 C 0.01231(19) 0.31643(11) 0.1041(2) 0.0354(7) Uani 1 1 d . . .
C19 C 0.23726(18) 0.36698(12) 0.0379(3) 0.0415(7) Uani 1 1 d . . .
H19A H 0.2225 0.4064 0.0562 0.050 Uiso 1 1 calc R . .
C20 C 0.2744(2) 0.36587(14) -0.0835(3) 0.0572(9) Uani 1 1 d . . .
H20A H 0.2325 0.3766 -0.1394 0.086 Uiso 1 1 calc R . .
H20B H 0.2939 0.3283 -0.1007 0.086 Uiso 1 1 calc R . .
H20C H 0.3203 0.3921 -0.0874 0.086 Uiso 1 1 calc R . .
C21 C 0.3019(2) 0.34684(14) 0.1289(4) 0.0619(10) Uani 1 1 d . . .
H21A H 0.3506 0.3706 0.1249 0.093 Uiso 1 1 calc R . .
H21B H 0.3174 0.3082 0.1126 0.093 Uiso 1 1 calc R . .
H21C H 0.2780 0.3492 0.2057 0.093 Uiso 1 1 calc R . .
C22 C 0.1047(2) 0.17534(12) -0.0049(3) 0.0531(9) Uani 1 1 d . . .
H22A H 0.1637 0.1656 0.0071 0.064 Uiso 1 1 calc R . .
C23 C 0.0552(3) 0.13527(14) 0.0706(3) 0.0727(11) Uani 1 1 d . . .
H23A H 0.0709 0.1403 0.1510 0.109 Uiso 1 1 calc R . .
H23B H 0.0664 0.0968 0.0473 0.109 Uiso 1 1 calc R . .
H23C H -0.0034 0.1431 0.0617 0.109 Uiso 1 1 calc R . .
C24 C 0.0876(3) 0.16707(13) -0.1339(3) 0.0671(11) Uani 1 1 d . . .
H24A H 0.0968 0.1280 -0.1543 0.101 Uiso 1 1 calc R . .
H24B H 0.1245 0.1908 -0.1786 0.101 Uiso 1 1 calc R . .
H24C H 0.0307 0.1771 -0.1506 0.101 Uiso 1 1 calc R . .
C25 C -0.0668(2) 0.33624(12) 0.1673(3) 0.0436(8) Uani 1 1 d . . .
H25A H -0.0753 0.3763 0.1477 0.052 Uiso 1 1 calc R . .
C26 C -0.0530(3) 0.33242(18) 0.2998(3) 0.0728(12) Uani 1 1 d . . .
H26A H -0.0060 0.3555 0.3214 0.109 Uiso 1 1 calc R . .
H26B H -0.0424 0.2937 0.3213 0.109 Uiso 1 1 calc R . .
H26C H -0.1020 0.3457 0.3398 0.109 Uiso 1 1 calc R . .
C27 C -0.1461(2) 0.30469(14) 0.1354(3) 0.0537(9) Uani 1 1 d . . .
H27A H -0.1534 0.3053 0.0521 0.080 Uiso 1 1 calc R . .
H27B H -0.1930 0.3227 0.1723 0.080 Uiso 1 1 calc R . .
H27C H -0.1420 0.2661 0.1617 0.080 Uiso 1 1 calc R . .
C28 C -0.04705(17) 0.55412(11) 0.1208(2) 0.0334(7) Uani 1 1 d . . .
C29 C -0.01898(18) 0.60699(11) 0.0810(2) 0.0360(7) Uani 1 1 d . . .
C30 C -0.07631(19) 0.65117(12) 0.0684(3) 0.0431(8) Uani 1 1 d . . .
H30A H -0.0577 0.6861 0.0407 0.052 Uiso 1 1 calc R . .
C31 C -0.16021(19) 0.64475(13) 0.0957(3) 0.0446(8) Uani 1 1 d . . .
C32 C -0.18630(19) 0.59201(13) 0.1365(3) 0.0458(8) Uani 1 1 d . . .
H32A H -0.2423 0.5872 0.1561 0.055 Uiso 1 1 calc R . .
C33 C -0.13236(18) 0.54615(12) 0.1492(3) 0.0380(7) Uani 1 1 d . . .
C34 C 0.07222(18) 0.61897(12) 0.0528(3) 0.0413(8) Uani 1 1 d . . .
H34A H 0.1024 0.5827 0.0545 0.050 Uiso 1 1 calc R . .
C35 C 0.0831(2) 0.64478(14) -0.0693(3) 0.0585(9) Uani 1 1 d . . .
H35A H 0.1416 0.6478 -0.0871 0.088 Uiso 1 1 calc R . .
H35B H 0.0581 0.6819 -0.0711 0.088 Uiso 1 1 calc R . .
H35C H 0.0564 0.6209 -0.1261 0.088 Uiso 1 1 calc R . .
C36 C 0.1115(2) 0.65786(13) 0.1442(3) 0.0608(10) Uani 1 1 d . . .
H36A H 0.1089 0.6400 0.2195 0.091 Uiso 1 1 calc R . .
H36B H 0.0815 0.6932 0.1465 0.091 Uiso 1 1 calc R . .
H36C H 0.1688 0.6650 0.1240 0.091 Uiso 1 1 calc R . .
C37 C -0.2214(2) 0.69294(14) 0.0786(3) 0.0611(10) Uani 1 1 d . . .
H37A H -0.2744 0.6819 0.1151 0.073 Uiso 1 1 calc R . .
C38 C -0.1929(4) 0.7476(2) 0.1350(5) 0.117(2) Uani 1 1 d . . .
H38A H -0.1850 0.7416 0.2173 0.176 Uiso 1 1 calc R . .
H38B H -0.2345 0.7764 0.1231 0.176 Uiso 1 1 calc R . .
H38C H -0.1411 0.7595 0.1004 0.176 Uiso 1 1 calc R . .
C39 C -0.2377(3) 0.70263(16) -0.0501(4) 0.0767(12) Uani 1 1 d . . .
H39A H -0.2813 0.7303 -0.0592 0.115 Uiso 1 1 calc R . .
H39B H -0.2547 0.6676 -0.0859 0.115 Uiso 1 1 calc R . .
H39C H -0.1876 0.7161 -0.0870 0.115 Uiso 1 1 calc R . .
C40 C -0.1650(2) 0.49118(12) 0.2020(3) 0.0421(8) Uani 1 1 d . . .
H40A H -0.1241 0.4614 0.1844 0.050 Uiso 1 1 calc R . .
C41 C -0.1722(3) 0.49523(15) 0.3341(3) 0.0672(11) Uani 1 1 d . . .
H41A H -0.1184 0.5037 0.3669 0.101 Uiso 1 1 calc R . .
H41B H -0.1919 0.4597 0.3648 0.101 Uiso 1 1 calc R . .
H41C H -0.2109 0.5248 0.3543 0.101 Uiso 1 1 calc R . .
C42 C -0.2485(2) 0.47245(16) 0.1507(4) 0.0671(10) Uani 1 1 d . . .
H42A H -0.2628 0.4356 0.1806 0.101 Uiso 1 1 calc R . .
H42B H -0.2443 0.4707 0.0670 0.101 Uiso 1 1 calc R . .
H42C H -0.2911 0.4992 0.1722 0.101 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 F2 1.5804(19) . ?
Si1 F1 1.5815(19) . ?
Si1 N1 1.704(2) . ?
Si1 C7 1.872(3) . ?
Si2 N1 1.774(2) . ?
Si2 C1 1.849(4) . ?
Si2 C3 1.860(4) . ?
Si2 C2 1.862(4) . ?
Si3 N1 1.777(2) . ?
Si3 C6 1.860(4) . ?
Si3 C4 1.860(4) . ?
Si3 C5 1.862(3) . ?
C7 C12 1.426(4) . ?
C7 C8 1.432(4) . ?
C8 C9 1.400(4) . ?
C8 C13 1.505(3) . ?
C9 C10 1.378(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.392(4) . ?
C12 C28 1.515(4) . ?
C13 C18 1.412(4) . ?
C13 C14 1.414(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.525(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.393(4) . ?
C16 C22 1.520(4) . ?
C17 C18 1.390(4) . ?
C18 C25 1.529(4) . ?
C19 C20 1.509(4) . ?
C19 C21 1.541(4) . ?
C22 C23 1.504(5) . ?
C22 C24 1.512(5) . ?
C25 C27 1.514(4) . ?
C25 C26 1.535(5) . ?
C28 C29 1.399(4) . ?
C28 C33 1.415(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.520(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.391(4) . ?
C31 C37 1.511(4) . ?
C32 C33 1.390(4) . ?
C33 C40 1.520(4) . ?
C34 C36 1.524(4) . ?
C34 C35 1.533(4) . ?
C37 C38 1.509(6) . ?
C37 C39 1.512(5) . ?
C40 C41 1.518(5) . ?
C40 C42 1.524(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122893
