Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems
Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz; The Journal of Physical Chemistry C 121 (2017) 26713–; doi:10.1021/acs.jpcc.7b09705

data_1548149
_publ_section_title
;
 Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate
 Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid
 and Liquid Glyme-Solvated Electrolyte Systems
;
_journal_issue                   48
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              26713
_journal_paper_doi               10.1021/acs.jpcc.7b09705
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C6 F3 N4, C10 H22 Na O5'
_chemical_formula_sum            'C16 H22 F3 N4 Na O5'
_chemical_formula_weight         430.26
_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
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Olex2 1.2-beta
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_cell_formula_units_Z            16
_cell_length_a                   15.02929(14)
_cell_length_b                   22.3663(2)
_cell_length_c                   25.7490(2)
_cell_measurement_reflns_used    115013
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_diffrn_ambient_environment      N~2~
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  2 omega  -98.00  -22.00   1.0000   15.0000
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  3 omega   97.00  123.00   1.0000   15.0000
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  6 omega   83.00  109.00   1.0000   40.0000
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  7 omega  136.00  162.00   1.0000   40.0000
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  8 omega   38.00   64.00   1.0000   40.0000
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  9 omega  120.00  165.00   1.0000   40.0000
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 12 omega   28.00   54.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
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 13 omega   80.00  123.00   1.0000   40.0000
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 14 omega   77.00  114.00   1.0000   40.0000
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 15 omega   67.00  153.00   1.0000   40.0000
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 16 omega   85.00  155.00   1.0000   40.0000
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 17 omega   38.00   64.00   1.0000   40.0000
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 18 omega   31.00   57.00   1.0000   40.0000
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 19 omega   95.00  120.00   1.0000   40.0000
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 20 omega   36.00   61.00   1.0000   40.0000
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 21 omega  142.00  172.00   1.0000   40.0000
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 22 omega  125.00  161.00   1.0000   40.0000
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 25 omega   60.00  101.00   1.0000   40.0000
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 26 omega   16.00   42.00   1.0000   40.0000
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 27 omega  128.00  154.00   1.0000   40.0000
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 28 omega   72.00  103.00   1.0000   40.0000
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 29 omega   20.00   60.00   1.0000   40.0000
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 30 omega  121.00  147.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 26

 31 omega    7.00   75.00   1.0000   40.0000
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 32 omega   64.00   91.00   1.0000   40.0000
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 33 omega  122.00  147.00   1.0000   40.0000
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 34 omega  109.00  147.00   1.0000   40.0000
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 35 omega   57.00  107.00   1.0000   40.0000
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 36 omega   62.00   88.00   1.0000   40.0000
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 37 omega  105.00  130.00   1.0000   40.0000
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 38 omega   55.00   86.00   1.0000   40.0000
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 39 omega   94.00  121.00   1.0000   40.0000
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 41 omega   21.00   72.00   1.0000   15.0000
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 42 omega   16.00   98.00   1.0000   15.0000
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 47 omega   61.00  106.00   1.0000   40.0000
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 48 omega  125.00  167.00   1.0000   40.0000
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 49 omega   66.00   97.00   1.0000   40.0000
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 50 omega  103.00  129.00   1.0000   40.0000
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 51 omega   64.00   90.00   1.0000   40.0000
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 52 omega   99.00  125.00   1.0000   40.0000
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 53 omega  124.00  159.00   1.0000   40.0000
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 54 omega   72.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -150.0000 26

 55 omega  127.00  153.00   1.0000   40.0000
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 56 omega  120.00  148.00   1.0000   40.0000
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 57 omega   55.00   81.00   1.0000   40.0000
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 58 omega  126.00  152.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
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 59 omega   48.00   74.00   1.0000   40.0000
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 60 omega   67.00   95.00   1.0000   40.0000
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 62 omega   60.00   86.00   1.0000   40.0000
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 75 omega   48.00   96.00   1.0000   40.0000
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 76 omega  133.00  158.00   1.0000   40.0000
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 77 omega   50.00   76.00   1.0000   40.0000
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 83 omega   66.00   92.00   1.0000   40.0000
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 97 omega   35.00   61.00   1.0000   40.0000
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 98 omega   79.00  109.00   1.0000   40.0000
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100 omega   64.00  100.00   1.0000   40.0000
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101 omega   46.00   72.00   1.0000   40.0000
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102 omega   74.00  100.00   1.0000   40.0000
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103 omega  145.00  171.00   1.0000   40.0000
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104 omega   52.00   78.00   1.0000   40.0000
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105 omega   40.00   66.00   1.0000   40.0000
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107 omega  138.00  164.00   1.0000   40.0000
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108 omega   68.00   94.00   1.0000   40.0000
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115 omega  -34.00   -8.00   1.0000   15.0000
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117 omega  -66.00   -8.00   1.0000   15.0000
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118 omega   32.00  104.00   1.0000   15.0000
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121 omega  -74.00  -49.00   1.0000   40.0000
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127 omega  -75.00  -50.00   1.0000   40.0000
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128 omega  -74.00  -49.00   1.0000   40.0000
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129 omega  -75.00  -49.00   1.0000   40.0000
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omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -72.0000   70.0000 26

134 omega  -75.00  -49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -76.0000 26

135 omega  -74.00  -49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -79.0000   50.0000 25

136 omega  -76.00  -50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -73.0000    3.0000 26

137 omega  -75.00  -49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -78.0000 -158.0000 26

138 omega  -75.00  -49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -79.0000  -10.0000 26

139 omega   63.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 26

140 omega   60.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 29

141 omega  133.00  167.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 34

142 omega   96.00  121.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0086296000
_diffrn_orient_matrix_UB_12      -0.0518522000
_diffrn_orient_matrix_UB_13      -0.0403331000
_diffrn_orient_matrix_UB_21      -0.0598935000
_diffrn_orient_matrix_UB_22      0.0316495000
_diffrn_orient_matrix_UB_23      -0.0342666000
_diffrn_orient_matrix_UB_31      0.0859833000
_diffrn_orient_matrix_UB_32      0.0360735000
_diffrn_orient_matrix_UB_33      -0.0279048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            258163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         66.996
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2251
_refine_ls_number_reflns         29951
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+5.6210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28196
_reflns_number_total             29951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b09705_si_002.cif
_cod_data_source_block           4_natdi_g4
_cod_depositor_comments
;
Adding full bibliography for 1548146--1548153.cif.

2023-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        8438.33(14)
_cod_original_formula_moiety     'C32 H44 F6 N8 Na2 O10'
_cod_original_formula_sum        'C32 H44 F6 N8 Na2 O10'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     860.73
_cod_database_code               1548149
_shelx_shelxl_version_number     2014/7