Phase Behavior of Ionic Liquid‒LiX Mixtures: Pyrrolidinium Cations and TFSI‒Anions ‒ Linking Structure to Transport Properties
Zhou, Qian; Boyle, Paul D.; Malpezzi, Luciana; Mele, Andrea; Shin, Joon-Ho; Passerini, Stefano; Henderson, Wesley A.; Chemistry of Materials 23 (2011) 4331–; doi:10.1021/cm201427k

data_4000787
_publ_section_title
;
 Phase Behavior of Ionic Liquid--LiX Mixtures: Pyrrolidinium Cations and
 TFSI--Anions -- Linking Structure to Transport Properties
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4331
_journal_paper_doi               10.1021/cm201427k
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety
'(Li +)8, (C9 N1 H20 +)4, (C2 N1 S2 O4 F6 -)12'
_chemical_formula_sum            'C60 H80 F72 Li8 N16 O48 S24'
_chemical_formula_weight         3986.36
_chemical_name_systematic
;
dilithium (N-methyl-N-butylpyrrolidinium)
tris(bis(trifluoromethanesulfonyl)imide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                75.381(2)
_cell_angle_beta                 89.901(2)
_cell_angle_gamma                89.104(2)
_cell_formula_units_Z            2
_cell_length_a                   18.4561(6)
_cell_length_b                   19.2278(7)
_cell_length_c                   21.1756(9)
_cell_measurement_reflns_used    20449
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.1
_cell_volume                     7270.4(5)
_computing_cell_refinement       'SAINT version 6.45'
_computing_data_collection       'SMART,version 5.625'
_computing_data_reduction        'SAINT version 6.45'
_computing_molecular_graphics    'SHELXTL/NT (Sheldrick, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1949
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62194
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2152
_refine_ls_number_reflns         25447
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.618
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                10971
_reflns_number_total             25447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201427k_si_002.cif
_cod_data_source_block           igro3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000787