Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.
Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi; The journal of physical chemistry. B 119 (2015) 1523–1534; doi:10.1021/jp508100s

data_1518552
_publ_section_title
;
 Effect of ionic size on solvate stability of glyme-based solvate ionic
 liquids.
;
_journal_issue                   4
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              1523
_journal_page_last               1534
_journal_paper_doi               10.1021/jp508100s
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C14 H26 F6 K N O10 S2'
_chemical_formula_sum            'C14 H26 F6 K N O10 S2'
_chemical_formula_weight         585.57
_space_group_IT_number           2
_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
_cell_angle_alpha                66.416(6)
_cell_angle_beta                 78.330(8)
_cell_angle_gamma                81.019(8)
_cell_formula_units_Z            4
_cell_length_a                   9.4304(18)
_cell_length_b                   16.507(3)
_cell_length_c                   18.079(3)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     2517.1(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19189
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11214
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0881P)^2^+1.7814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                7821
_reflns_number_total             11214
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp508100s_si_002.cif
_cod_data_source_block           watalab_218_130306e
_cod_depositor_comments
'Adding full bibliography for 1518551--1518556.cif.'
_cod_database_code               1518552