Lithium cation conducting TDI anion-based ionic liquids.
Niedzicki, Leszek; Karpierz, Ewelina; Zawadzki, Maciej; Dranka, Maciej; Kasprzyk, Marta; Zalewska, Aldona; Marcinek, Marek; Zachara, Janusz; Domańska, Urszula; Wieczorek, Władysław; Physical chemistry chemical physics : PCCP 16 (2014) 11417–11425; doi:10.1039/c3cp55354j

data_7215770
_publ_section_title
;
 Lithium cation conducting TDI anion-based ionic liquids.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11417
_journal_page_last               11425
_journal_paper_doi               10.1039/c3cp55354j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C6 F3 N4, C6 H11 N2'
_chemical_formula_sum            'C12 H11 F3 N6'
_chemical_formula_weight         296.27
_chemical_name_common            EMImTDI
_chemical_name_systematic
'1-Ethyl-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)imidazole'
_space_group_crystal_system      triclinic
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-09
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                87.4723(11)
_cell_angle_beta                 78.8034(13)
_cell_angle_gamma                66.0794(15)
_cell_formula_units_Z            2
_cell_length_a                   8.63283(15)
_cell_length_b                   8.86281(12)
_cell_length_c                   10.25772(13)
_cell_measurement_reflns_used    52242
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.7618
_cell_measurement_theta_min      3.6105
_cell_volume                     703.24(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9790
_diffrn_measurement_details
;
  1 omega  -93.00  -66.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  150.0000  160.5894 54

  2 omega  -53.00   10.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -57.0000 -120.0000 126

  3 omega  -92.00  -16.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  148.0000  -56.8500 152

  4 omega  -46.00   56.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   38.0000  -60.0000 204

  5 omega  -32.00   50.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   38.0000 -180.0000 164

  6 omega  -99.00    6.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -77.0000 -180.0000 210

  7 omega  -99.00   14.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -77.0000   30.0000 226

  8 omega  -61.00   43.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -19.0000   30.0000 208

  9 omega   36.00   62.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000 -180.0000 52

 10 omega  -96.00    7.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -38.0000  -30.0000 206

 11 omega  -46.00   56.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   38.0000 -180.0000 204

 12 omega  -96.00    7.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -38.0000 -180.0000 206

 13 omega -109.00  -32.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  179.0000  -30.0000 154

 14 omega -101.00   26.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -19.0000   60.0000 254

 15 omega   56.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000   30.0000 108

 16 omega   53.00  109.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196 -179.0000  -90.0000 112

 17 omega  -94.00   10.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -57.0000   30.0000 208

 18 omega  -79.00    1.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  128.0000  -19.3753 160

 19 omega   -4.00   62.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000 -180.0000 132

 20 omega   56.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000    0.0000 108

 21 omega   -6.00   96.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196   38.0000  -30.0000 204

 22 omega   -9.00   94.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196   57.0000   60.0000 206

 23 omega   -4.00   62.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000 -150.0000 132

 24 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000 -150.0000 358

 25 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000 -120.0000 358

 26 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000  -90.0000 358

 27 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000  -60.0000 358

 28 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000  -30.0000 358

 29 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000    0.0000 358

 30 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000 -180.0000 358

 31 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000 -180.0000 358

 32 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000 -150.0000 358

 33 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000   90.0000 358

 34 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000  150.0000 358

 35 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000  120.0000 358

 36 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000   60.0000 358

 37 omega  -69.00  110.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000   30.0000 358

 38 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000  -90.0000 358

 39 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000  -60.0000 358

 40 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000  -30.0000 358

 41 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000    0.0000 358

 42 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000   30.0000 358

 43 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000   60.0000 358

 44 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000 -120.0000 358

 45 omega -109.00  -38.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000  120.0000 142

 46 omega -109.00   70.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071    0.0000   90.0000 358
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0453512000
_diffrn_orient_matrix_UB_12      -0.0852772000
_diffrn_orient_matrix_UB_13      0.0097559000
_diffrn_orient_matrix_UB_21      -0.0765647000
_diffrn_orient_matrix_UB_22      -0.0125246000
_diffrn_orient_matrix_UB_23      0.0022396000
_diffrn_orient_matrix_UB_31      0.0217456000
_diffrn_orient_matrix_UB_32      -0.0157343000
_diffrn_orient_matrix_UB_33      -0.0698284000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            111869
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3740
_reflns_number_total             3902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp55354j2.cif
_cod_data_source_block           (1)emimtdi
_cod_depositor_comments
'Adding full bibliography for 7215770--7215772.cif.'
_cod_database_code               7215770