#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100760.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_4100760
loop_
_publ_author_name
'Eric Rivard'
'Keith Huynh'
'Alan J. Lough'
'Ian Manners'
_publ_section_title
;
Donor-Stabilized Cations and Imine Transfer from N-Silylphosphoranimines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2286
_journal_page_last               2287
_journal_paper_doi               10.1021/ja039549z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C10 H19 Cl2 N3 P Si, C F3 O3 S'
_chemical_formula_sum            'C11 H19 Cl2 F3 N3 O3 P S Si'
_chemical_formula_weight         460.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.564(2)
_cell_angle_beta                 86.5951(18)
_cell_angle_gamma                85.039(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0836(4)
_cell_length_b                   8.6430(4)
_cell_length_c                   14.6083(7)
_cell_measurement_temperature    150(1)
_cell_volume                     1014.84(8)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.506
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4100760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 0.23499(11) 0.36260(11) 0.66082(6) 0.0370(3) Uani 1 1 d . . .
Cl2 Cl 0.54977(12) 0.43353(11) 0.76100(6) 0.0382(3) Uani 1 1 d . . .
P1 P 0.45648(11) 0.26442(11) 0.69391(6) 0.0275(2) Uani 1 1 d . . .
Si1 Si 0.68151(12) 0.20558(12) 0.51960(7) 0.0288(3) Uani 1 1 d . . .
N1 N 0.4045(3) 0.1394(3) 0.78175(18) 0.0254(6) Uani 1 1 d . . .
N2 N 0.3097(3) -0.1681(3) 0.99669(19) 0.0274(6) Uani 1 1 d . . .
N3 N 0.5660(4) 0.1814(4) 0.6219(2) 0.0317(7) Uani 1 1 d . . .
C1 C 0.3033(4) 0.1869(4) 0.8581(2) 0.0287(8) Uani 1 1 d . . .
H1A H 0.2552 0.2911 0.8603 0.034 Uiso 1 1 calc R . .
C2 C 0.2718(4) 0.0895(4) 0.9285(2) 0.0268(8) Uani 1 1 d . . .
H2A H 0.2027 0.1266 0.9796 0.032 Uiso 1 1 calc R . .
C3 C 0.3394(4) -0.0679(4) 0.9288(2) 0.0242(7) Uani 1 1 d . . .
C4 C 0.4441(4) -0.1141(4) 0.8492(2) 0.0306(8) Uani 1 1 d . . .
H4A H 0.4924 -0.2180 0.8452 0.037 Uiso 1 1 calc R . .
C5 C 0.4741(4) -0.0121(4) 0.7808(2) 0.0305(8) Uani 1 1 d . . .
H5A H 0.5459 -0.0453 0.7299 0.037 Uiso 1 1 calc R . .
C7 C 0.1982(5) -0.1292(5) 1.0774(2) 0.0350(9) Uani 1 1 d . . .
H7A H 0.1478 -0.0226 1.0705 0.053 Uiso 1 1 calc R . .
H7B H 0.2619 -0.1380 1.1326 0.053 Uiso 1 1 calc R . .
H7C H 0.1106 -0.2011 1.0828 0.053 Uiso 1 1 calc R . .
C8 C 0.3730(5) -0.3335(4) 0.9891(3) 0.0333(8) Uani 1 1 d . . .
H8A H 0.4946 -0.3414 0.9807 0.050 Uiso 1 1 calc R . .
H8B H 0.3262 -0.3784 0.9365 0.050 Uiso 1 1 calc R . .
H8C H 0.3400 -0.3902 1.0453 0.050 Uiso 1 1 calc R . .
C9 C 0.7726(5) 0.0112(4) 0.4841(3) 0.0394(9) Uani 1 1 d . . .
H9A H 0.8376 -0.0372 0.5334 0.059 Uiso 1 1 calc R . .
H9B H 0.8453 0.0215 0.4285 0.059 Uiso 1 1 calc R . .
H9C H 0.6833 -0.0537 0.4716 0.059 Uiso 1 1 calc R . .
C10 C 0.5420(5) 0.2895(5) 0.4316(3) 0.0395(9) Uani 1 1 d . . .
H10A H 0.4903 0.3907 0.4517 0.059 Uiso 1 1 calc R . .
H10B H 0.4553 0.2195 0.4230 0.059 Uiso 1 1 calc R . .
H10C H 0.6066 0.3028 0.3734 0.059 Uiso 1 1 calc R . .
C11 C 0.8467(5) 0.3337(5) 0.5392(3) 0.0397(9) Uani 1 1 d . . .
H11A H 0.9154 0.2885 0.5878 0.060 Uiso 1 1 calc R . .
H11B H 0.7961 0.4362 0.5577 0.060 Uiso 1 1 calc R . .
H11C H 0.9163 0.3445 0.4825 0.060 Uiso 1 1 calc R . .
S1 S 0.93859(11) -0.35908(10) 0.86330(6) 0.0300(2) Uani 1 1 d . . .
F1 F 0.8649(3) -0.1395(3) 0.74111(16) 0.0620(8) Uani 1 1 d . . .
F2 F 1.1106(3) -0.2527(3) 0.72062(18) 0.0645(8) Uani 1 1 d . . .
F3 F 0.9035(4) -0.3691(3) 0.68599(16) 0.0685(8) Uani 1 1 d . . .
O1 O 1.0414(4) -0.5033(3) 0.85700(19) 0.0518(8) Uani 1 1 d . . .
O2 O 1.0004(3) -0.2411(3) 0.91645(18) 0.0421(7) Uani 1 1 d . . .
O3 O 0.7630(3) -0.3736(3) 0.87800(18) 0.0415(7) Uani 1 1 d . . .
C12 C 0.9543(5) -0.2770(5) 0.7473(3) 0.0411(10) Uani 1 1 d . . .
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
Cl1 P1 1.9947(12) . ?
Cl2 P1 2.0040(13) . ?
P1 N3 1.490(3) . ?
P1 N1 1.713(3) . ?
Si1 N3 1.733(3) . ?
Si1 C11 1.846(4) . ?
Si1 C9 1.849(4) . ?
Si1 C10 1.854(4) . ?
N1 C5 1.380(4) . ?
N1 C1 1.392(4) . ?
N2 C3 1.325(4) . ?
N2 C7 1.468(4) . ?
N2 C8 1.480(4) . ?
C1 C2 1.339(5) . ?
C2 C3 1.422(5) . ?
C3 C4 1.440(5) . ?
C4 C5 1.341(5) . ?
S1 O2 1.438(3) . ?
S1 O1 1.439(3) . ?
S1 O3 1.439(3) . ?
S1 C12 1.822(4) . ?
F1 C12 1.341(4) . ?
F2 C12 1.333(4) . ?
F3 C12 1.318(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659949
