Ionic liquids based on diethylmethyl(2-methoxyethyl)ammonium cations and bis(perfluoroalkanesulfonyl)amide anions: influence of anion structure on liquid properties.
Yoshida, Yukihiro; Saito, Gunzi; Physical chemistry chemical physics : PCCP 13 (2011) 20302–20310; doi:10.1039/c1cp21783f

data_7206882
_publ_section_title
;
 Ionic liquids based on diethylmethyl(2-methoxyethyl)ammonium cations and
 bis(perfluoroalkanesulfonyl)amide anions: influence of anion structure on
 liquid properties.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20302
_journal_page_last               20310
_journal_paper_doi               10.1039/c1cp21783f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8 H12 F10 N2 O4 S2'
_chemical_formula_sum            'C8 H12 F10 N2 O4 S2'
_chemical_formula_weight         454.31
_chemical_name_common            TMA-(C2F5SO2)2N
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1328(8)
_cell_length_b                   17.3243(14)
_cell_length_c                   10.2870(8)
_cell_measurement_temperature    273(2)
_cell_volume                     1741.3(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_publication_material  'ORTEP-III (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004''
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10255
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongate plate'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0818P)^2^+1.0806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                3001
_reflns_number_total             4208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cp21783f_3.cif
_cod_data_source_block           TMA-(C2F5SO2)2N_at_273K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7206882