#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000858
loop_
_publ_author_name
'Jones, P. G.'
'Weinkauf, A.'
_publ_section_title
;
 Redetermination of the structure of
 N-(trimethylsilyl)dimesylamine [(H₃C)₃SiN(SO₂CH₃)₂]
 at 178 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1150
_journal_page_last               1151
_journal_paper_doi               10.1107/S0108270191013355
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C5 H15 N O4 S2 Si'
_chemical_formula_weight         245.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.746(3)
_cell_length_b                   11.965(5)
_cell_length_c                   12.538(4)
_cell_volume                     1161.4(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.5
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             520
_cod_data_source_file            ha0087.cif
_cod_data_source_block           ha0087a
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C5 H15 N1 O4 S2 Si1'
_cod_database_code               2000858
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si .40321(8) .2766 .36593(5) .0272(2)
S(1) .10426(9) .23775(9) .51071(5) .0391(2)
S(2) .01575(7) .27660(8) .29112(4) .0286(2)
C(1) .4398(3) .2982(3) .2226(2) .0446(10)
C(2) .4782(4) .3990(3) .4434(3) .0448(10)
C(3) .5074(4) .1431(3) .4063(3) .0443(10)
C(13) .0116(5) .3615(3) .5561(2) .0530(11)
C(23) -.0075(4) .1413(3) .2392(3) .0466(10)
O(11) .2621(3) .2201(2) .5718(2) .0531(8)
O(12) -.0216(3) .1507(2) .5056(2) .0579(8)
O(21) .0812(2) .3477(2) .21020(10) .0375(6)
O(22) -.1424(2) .3087(2) .3382(2) .0416(6)
N .1682(2) .2663(2) .38720(10) .0293(6)
Si' .40148(7) .76823(8) .14736(5) .0254(2)
S(1') .78439(7) .85231(8) .14909(4) .0264(2)
S(2') .70775(7) .62702(8) .08942(5) .0296(2)
C(1') .3546(3) .9100(3) .1962(3) .0409(9)
C(2') .3397(4) .6638(3) .2481(3) .0414(9)
C(3') .2907(3) .7522(3) .0147(2) .0382(9)
C(13') .8034(4) .9143(3) .0231(2) .0381(9)
C(23') .8072(4) .5642(3) .2029(3) .0430(9)
O(11') .9457(2) .7997(2) .17830(10) .0360(6)
O(12') .7169(2) .9324(2) .2209(2) .0387(6)
O(21') .8323(2) .6427(2) .0092(2) .0405(6)
O(22') .5542(2) .5648(2) .0626(2) .0416(6)
N' .6365(2) .7518(2) .1303(2) .0259(6)
H(1A) .3811 .2402 .1828 ?
H(1B) .4062 .3697 .1941 ?
H(1C) .5623 .2889 .2173 ?
H(2A) .4693 .3884 .5189 ?
H(2B) .5967 .4120 .4269 ?
H(2C) .4098 .4623 .4212 ?
H(3A) .6293 .1475 .3955 ?
H(3B) .4877 .1291 .4803 ?
H(3C) .4588 .0833 .3640 ?
H(13A) -.0174 .3570 .6298 ?
H(13B) .0916 .4217 .5466 ?
H(13C) -.0912 .3748 .5131 ?
H(23A) -.1013 .1449 .1874 ?
H(23B) .0931 .1119 .2064 ?
H(23C) -.0388 .0935 .2969 ?
H(1'A) .3984 .9244 .2674 ?
H(1'B) .3917 .9682 .1495 ?
H(1'C) .2307 .9080 .1957 ?
H(2'A) .3388 .5901 .2179 ?
H(2'B) .4104 .6642 .3124 ?
H(2'C) .2240 .6853 .2641 ?
H(3'A) .3356 .6925 -.0275 ?
H(3'B) .1689 .7418 .0223 ?
H(3'C) .3109 .8223 -.0201 ?
H(13D) .8907 .9709 .0314 ?
H(13E) .8387 .8604 -.0285 ?
H(13F) .6967 .9481 -.0009 ?
H(23D) .8372 .4897 .1820 ?
H(23E) .9096 .6033 .2267 ?
H(23F) .7275 .5610 .2599 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si C(1) 1.847(3)
Si C(3) 1.853(3)
S(1) C(13) 1.748(4)
S(1) O(12) 1.427(3)
S(2) C(23) 1.752(4)
S(2) O(22) 1.429(2)
Si' C(1') 1.844(3)
Si' C(3') 1.857(3)
S(1') C(13') 1.756(3)
S(1') O(12') 1.426(2)
S(2') C(23') 1.764(3)
S(2') O(22') 1.434(2)
Si C(2) 1.841(3)
Si N 1.853(2)
S(1) O(11) 1.437(2)
S(1) N 1.676(2)
S(2) O(21) 1.430(2)
S(2) N 1.664(2)
Si' C(2') 1.850(3)
Si' N' 1.850(2)
S(1') O(11') 1.436(2)
S(1') N' 1.672(2)
S(2') O(21') 1.429(2)
S(2') N' 1.678(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053539
