#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100973.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_4100973
loop_
_publ_author_name
'Choudhury, Angshuman R.'
'Winterton, Neil'
'Steiner, Alexander'
'Cooper, Andrew I.'
'Johnson, Kathleen A.'
_publ_section_title
;
 In situ crystallization of low-melting ionic liquids.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16792
_journal_page_last               16793
_journal_paper_doi               10.1021/ja055956u
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C11 H20 F6 N2 O4 S2'
_chemical_formula_weight         422.41
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3947(11)
_cell_length_b                   13.0106(16)
_cell_length_c                   16.582(2)
_cell_measurement_temperature    130(2)
_cell_volume                     1811.1(4)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.549
_cod_data_source_file            4100973.cif
_cod_data_source_block           4100973
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-19669/cifs/4100973.cif.
;
_cod_database_code               4100973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
S1 S 0.13235(9) 0.46634(9) 0.35642(5) 0.0258(3) Uani 1 1 d . . .
S2 S -0.10439(9) 0.52197(9) 0.24550(5) 0.0259(3) Uani 1 1 d . . .
F5 F 0.1261(3) 0.4653(3) 0.14692(14) 0.0550(9) Uani 1 1 d . . .
O1 O 0.1688(3) 0.3739(2) 0.39949(16) 0.0339(7) Uani 1 1 d . . .
F2 F 0.2372(3) 0.5697(3) 0.47901(15) 0.0546(8) Uani 1 1 d . . .
O2 O 0.2534(3) 0.5102(3) 0.30655(15) 0.0362(8) Uani 1 1 d . . .
F1 F -0.0095(3) 0.5284(2) 0.48912(13) 0.0465(7) Uani 1 1 d . . .
O3 O -0.2731(3) 0.5049(3) 0.24157(16) 0.0386(8) Uani 1 1 d . . .
F4 F -0.0937(4) 0.5066(2) 0.08952(13) 0.0567(9) Uani 1 1 d . . .
O4 O -0.0446(3) 0.6246(2) 0.24043(15) 0.0321(7) Uani 1 1 d . . .
F6 F -0.0729(4) 0.3621(3) 0.15123(15) 0.0614(10) Uani 1 1 d . . .
N2 N -0.0382(3) 0.4536(3) 0.31698(16) 0.0255(9) Uani 1 1 d . . .
F3 F 0.0599(4) 0.6511(3) 0.40988(15) 0.0519(8) Uani 1 1 d . . .
C11 C -0.0302(5) 0.4598(5) 0.1535(2) 0.0381(13) Uani 1 1 d . . .
C10 C 0.1019(5) 0.5600(4) 0.4383(2) 0.0349(12) Uani 1 1 d . . .
C8 C 1.1325(5) 0.7563(4) 0.6238(2) 0.0350(11) Uani 1 1 d . . .
H8A H 1.241 0.7534 0.6471 0.042 Uiso 1 1 calc R . .
H8B H 1.1055 0.6867 0.6039 0.042 Uiso 1 1 calc R . .
N1 N 0.9396(3) 0.7420(3) 0.83495(15) 0.0229(8) Uani 1 1 d . . .
C1 C 0.9226(4) 0.6533(4) 0.8932(2) 0.0285(10) Uani 1 1 d . . .
H1A H 1.0232 0.6419 0.923 0.034 Uiso 1 1 calc R . .
H1B H 0.8942 0.5894 0.8642 0.034 Uiso 1 1 calc R . .
C4 C 0.7662(4) 0.7731(4) 0.8213(2) 0.0298(10) Uani 1 1 d . . .
H4A H 0.759 0.8438 0.7997 0.036 Uiso 1 1 calc R . .
H4B H 0.713 0.7254 0.7834 0.036 Uiso 1 1 calc R . .
C2 C 0.7891(4) 0.6850(4) 0.95083(19) 0.0293(10) Uani 1 1 d . . .
H2A H 0.8337 0.7141 1.0012 0.035 Uiso 1 1 calc R . .
H2B H 0.7216 0.6251 0.9647 0.035 Uiso 1 1 calc R . .
C9 C 1.1317(5) 0.8312(5) 0.5532(2) 0.0425(13) Uani 1 1 d . . .
H9A H 1.0266 0.8307 0.5275 0.064 Uiso 1 1 calc R . .
H9B H 1.2127 0.8106 0.5139 0.064 Uiso 1 1 calc R . .
H9C H 1.1553 0.9006 0.5729 0.064 Uiso 1 1 calc R . .
C6 C 1.0214(4) 0.7082(4) 0.7578(2) 0.0300(10) Uani 1 1 d . . .
H6A H 0.9714 0.6436 0.739 0.036 Uiso 1 1 calc R . .
H6B H 1.1345 0.6931 0.77 0.036 Uiso 1 1 calc R . .
C7 C 1.0146(4) 0.7866(4) 0.6898(2) 0.0262(10) Uani 1 1 d . . .
H7A H 1.0416 0.8556 0.7109 0.031 Uiso 1 1 calc R . .
H7B H 0.9055 0.7893 0.6673 0.031 Uiso 1 1 calc R . .
C3 C 0.6919(4) 0.7664(4) 0.9052(2) 0.0325(11) Uani 1 1 d . . .
H3A H 0.5787 0.7456 0.9016 0.039 Uiso 1 1 calc R . .
H3B H 0.6981 0.8336 0.933 0.039 Uiso 1 1 calc R . .
C5 C 1.0286(4) 0.8275(4) 0.8737(2) 0.0362(12) Uani 1 1 d . . .
H5A H 0.976 0.8466 0.9243 0.054 Uiso 1 1 calc R . .
H5B H 1.0306 0.8869 0.8374 0.054 Uiso 1 1 calc R . .
H5C H 1.1379 0.8054 0.885 0.054 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
S1 O2 1.429(3) . ?
S1 O1 1.432(3) . ?
S1 N2 1.583(3) . ?
S1 C10 1.843(5) . ?
S2 O4 1.429(3) . ?
S2 O3 1.435(3) . ?
S2 N2 1.583(3) . ?
S2 C11 1.835(4) . ?
F5 C11 1.319(5) . ?
F2 C10 1.327(5) . ?
F1 C10 1.324(5) . ?
F4 C11 1.335(5) . ?
F6 C11 1.321(6) . ?
F3 C10 1.323(6) . ?
C8 C9 1.524(6) . ?
C8 C7 1.527(5) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
N1 C5 1.486(5) . ?
N1 C1 1.511(5) . ?
N1 C6 1.517(4) . ?
N1 C4 1.527(4) . ?
C1 C2 1.530(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C4 C3 1.528(5) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C2 C3 1.536(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C6 C7 1.521(6) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
