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_4000788
_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_sum            'C64 H88 F72 Li8 N16 O48 S24'
_chemical_formula_weight         4042.46
_chemical_name_systematic
; 
 ? 
;
_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                74.5677(19)
_cell_angle_beta                 88.853(2)
_cell_angle_gamma                89.2831(18)
_cell_formula_units_Z            2
_cell_length_a                   18.4848(6)
_cell_length_b                   19.1867(6)
_cell_length_c                   22.1063(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.41
_cell_volume                     7555.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XM
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            165751
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.103
_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     2097
_refine_ls_number_reflns         26029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+2.0528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                16646
_reflns_number_total             26029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201427k_si_003.cif
_cod_data_source_block           x10089
_cod_database_code               4000788