#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100972.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_4100972
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            'C8 H15 F6 N2 P'
_chemical_formula_weight         284.19
_chemical_name_common            '[bmim]PF6'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.949(16)
_cell_angle_beta                 114.930(13)
_cell_angle_gamma                103.01(3)
_cell_formula_units_Z            2
_cell_length_a                   8.774(5)
_cell_length_b                   8.944(10)
_cell_length_c                   9.032(6)
_cell_measurement_temperature    183(2)
_cell_volume                     610.2(8)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.547
_cod_data_source_file            4100972.cif
_cod_data_source_block           4100972
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-19669/cifs/4100972.cif.
;
_cod_database_code               4100972
loop_
_space_group_symop_operation_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
P1 P 0.68491(7) 0.29426(5) 0.44906(5) 0.03151(17) Uani 1 1 d . . .
F1 F 0.6304(2) 0.28245(19) 0.59432(16) 0.0610(4) Uani 1 1 d . . .
F2 F 0.51532(19) 0.15102(15) 0.32373(17) 0.0580(4) Uani 1 1 d . . .
F3 F 0.7412(2) 0.30998(18) 0.30282(16) 0.0626(4) Uani 1 1 d . . .
F4 F 0.79731(19) 0.17495(15) 0.50805(17) 0.0553(4) Uani 1 1 d . . .
F5 F 0.85531(18) 0.43871(14) 0.57104(16) 0.0470(3) Uani 1 1 d . . .
F6 F 0.57435(19) 0.41403(15) 0.38784(17) 0.0530(4) Uani 1 1 d . . .
N1 N 1.2889(2) 0.33711(17) 0.89335(18) 0.0305(4) Uani 1 1 d . . .
C2 C 1.2091(3) 0.3325(2) 0.7305(2) 0.0303(5) Uani 1 1 d . . .
H2 H 1.1319 0.3931 0.679 0.036 Uiso 1 1 d R . .
N3 N 1.2525(2) 0.22960(17) 0.65074(17) 0.0306(4) Uani 1 1 d . . .
C4 C 1.3648(3) 0.1665(2) 0.7667(2) 0.0343(5) Uani 1 1 d . . .
H4 H 1.4207 0.0921 0.7449 0.041 Uiso 1 1 d R . .
C5 C 1.3861(3) 0.2325(2) 0.9176(2) 0.0357(5) Uani 1 1 d . . .
H5 H 1.4534 0.2086 1.0227 0.043 Uiso 1 1 d R . .
C6 C 1.2654(3) 0.4288(2) 1.0229(2) 0.0400(5) Uani 1 1 d . . .
H6A H 1.2164 0.5106 0.9817 0.048 Uiso 1 1 d R . .
H6B H 1.3791 0.4773 1.1174 0.048 Uiso 1 1 d R . .
C7 C 1.1495(3) 0.3243(2) 1.0815(2) 0.0350(5) Uani 1 1 d . . .
H7A H 1.1399 0.3864 1.1686 0.042 Uiso 1 1 d R . .
H7B H 1.2036 0.2468 1.1279 0.042 Uiso 1 1 d R . .
C8 C 0.9661(3) 0.2398(2) 0.9446(2) 0.0386(5) Uani 1 1 d . . .
H8A H 0.9741 0.1723 0.8601 0.046 Uiso 1 1 d R . .
H8B H 0.9129 0.3163 0.8941 0.046 Uiso 1 1 d R . .
C9 C 0.8512(3) 0.1406(3) 1.0087(3) 0.0471(6) Uani 1 1 d . . .
H9A H 0.9029 0.0628 1.0575 0.071 Uiso 1 1 d R . .
H9B H 0.7366 0.0893 0.9166 0.071 Uiso 1 1 d R . .
H9C H 0.8408 0.2081 1.0916 0.071 Uiso 1 1 d R . .
C10 C 1.1927(3) 0.1936(3) 0.4691(2) 0.0455(6) Uani 1 1 d . . .
H10A H 1.092 0.2296 0.4146 0.068 Uiso 1 1 d R . .
H10B H 1.1606 0.0818 0.4297 0.068 Uiso 1 1 d R . .
H10C H 1.2847 0.245 0.4442 0.068 Uiso 1 1 d 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
P1 F1 1.5797(15) . ?
P1 F6 1.5916(16) . ?
P1 F4 1.5950(16) . ?
P1 F2 1.5993(18) . ?
P1 F5 1.6015(17) . ?
P1 F3 1.6016(15) . ?
N1 C2 1.327(2) . ?
N1 C5 1.376(2) . ?
N1 C6 1.472(2) . ?
C2 N3 1.327(2) . ?
N3 C4 1.375(2) . ?
N3 C10 1.469(2) . ?
C4 C5 1.346(3) . ?
C6 C7 1.522(3) . ?
C7 C8 1.507(3) . ?
C8 C9 1.528(3) . ?
