#------------------------------------------------------------------------------
#$Date: 2024-11-29 17:16:05 +0200 (Fri, 29 Nov 2024) $
#$Revision: 296166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/38/4123888.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_4123888
loop_
_publ_author_name
'Talavera, Garazi'
'Peña, Javier'
'Alcarazo, Manuel'
_publ_section_title
;
 Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of
 New Electrophilic Group-Transfer Reagents.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8704
_journal_page_last               8707
_journal_paper_doi               10.1021/jacs.5b05287
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        acetonitrile,diethylether
_chemical_formula_moiety         'C12 H20 N3 S, F6 Sb'
_chemical_formula_sum            'C12 H20 F6 N3 S Sb'
_chemical_formula_weight         474.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_block_code                TAH-TA-468-01
_audit_creation_date             2015-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.334(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8037(9)
_cell_length_b                   9.0136(5)
_cell_length_c                   17.8195(14)
_cell_volume                     1733.8(2)
_cod_data_source_file            ja5b05287_si_003.cif
_cod_data_source_block           9250sadabs
_cod_depositor_comments
'Adding full bibliography for 4123885--4123889.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4123888
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Sb1 Sb 0.45387(2) 0.24882(2) 0.17891(2) 0.01541(7) Uani 1 1 d .
F1 F 0.33439(13) 0.10299(15) 0.19427(8) 0.0294(3) Uani 1 1 d .
F2 F 0.54290(13) 0.18820(15) 0.26617(8) 0.0293(3) Uani 1 1 d .
F3 F 0.36782(12) 0.38717(15) 0.23503(8) 0.0268(3) Uani 1 1 d .
F4 F 0.36651(14) 0.31157(16) 0.09107(7) 0.0303(3) Uani 1 1 d .
F5 F 0.54414(15) 0.11455(16) 0.12214(9) 0.0350(3) Uani 1 1 d .
F6 F 0.57512(13) 0.39470(16) 0.16228(9) 0.0310(3) Uani 1 1 d .
S1 S 0.73844(4) 1.04361(5) 0.41553(3) 0.01695(10) Uani 1 1 d .
N1 N 0.64025(17) 0.77067(19) 0.37809(10) 0.0148(3) Uani 1 1 d .
N2 N 0.74673(17) 0.77106(18) 0.48565(10) 0.0148(3) Uani 1 1 d .
N3 N 0.54087(18) 1.1771(2) 0.49231(11) 0.0274(4) Uani 1 1 d .
C1 C 0.70327(15) 0.8560(2) 0.42825(9) 0.0146(3) Uani 1 1 d .
C2 C 0.64325(17) 0.6269(2) 0.40454(10) 0.0167(3) Uani 1 1 d .
C3 C 0.70942(17) 0.6274(2) 0.47155(11) 0.0173(3) Uani 1 1 d .
C4 C 0.5852(2) 0.4977(2) 0.36469(12) 0.0261(4) Uani 1 1 d .
H4A H 0.6147 0.4928 0.3134 0.039 Uiso 1 1 calc GR
H4B H 0.4950 0.5090 0.3628 0.039 Uiso 1 1 calc GR
H4C H 0.6079 0.4062 0.3916 0.039 Uiso 1 1 calc GR
C5 C 0.7425(2) 0.4987(2) 0.52056(13) 0.0283(4) Uani 1 1 d .
H5A H 0.7403 0.5288 0.5733 0.042 Uiso 1 1 calc GR
H5B H 0.8259 0.4642 0.5098 0.042 Uiso 1 1 calc GR
H5C H 0.6829 0.4183 0.5108 0.042 Uiso 1 1 calc GR
C6 C 0.57736(18) 0.8301(2) 0.30811(11) 0.0200(4) Uani 1 1 d .
H6 H 0.5867 0.9405 0.3098 0.024 Uiso 1 1 calc R
C7 C 0.4400(2) 0.7979(4) 0.30521(15) 0.0349(5) Uani 1 1 d .
H7A H 0.4057 0.8222 0.3538 0.052 Uiso 1 1 calc GR
H7B H 0.4263 0.6925 0.2942 0.052 Uiso 1 1 calc GR
H7C H 0.3990 0.8581 0.2657 0.052 Uiso 1 1 calc GR
C8 C 0.6422(3) 0.7770(4) 0.23949(14) 0.0370(6) Uani 1 1 d .
H8A H 0.6231 0.6720 0.2307 0.055 Uiso 1 1 calc GR
H8B H 0.7319 0.7892 0.2476 0.055 Uiso 1 1 calc GR
H8C H 0.6137 0.8353 0.1957 0.055 Uiso 1 1 calc GR
C9 C 0.81535(18) 0.8326(2) 0.55321(11) 0.0201(3) Uani 1 1 d .
H9 H 0.8289 0.9404 0.5431 0.024 Uiso 1 1 calc R
C10 C 0.7375(2) 0.8239(4) 0.62190(13) 0.0380(6) Uani 1 1 d .
H10A H 0.7308 0.7202 0.6378 0.057 Uiso 1 1 calc GR
H10B H 0.6547 0.8635 0.6097 0.057 Uiso 1 1 calc GR
H10C H 0.7768 0.8823 0.6627 0.057 Uiso 1 1 calc GR
C11 C 0.9428(3) 0.7629(3) 0.56395(17) 0.0341(6) Uani 1 1 d .
H11A H 0.9845 0.7640 0.5162 0.051 Uiso 1 1 calc GR
H11B H 0.9342 0.6603 0.5811 0.051 Uiso 1 1 calc GR
H11C H 0.9918 0.8195 0.6015 0.051 Uiso 1 1 calc GR
C12 C 0.61900(18) 1.1190(2) 0.46197(11) 0.0191(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
