Phase Behavior and Crystalline Phases of Ionic Liquid-Lithium Salt Mixtures with 1-Alkyl-3-methylimidazolium Salts†
Zhou, Qian; Fitzgerald, Kendall; Boyle, Paul D.; Henderson, Wesley A.; Chemistry of Materials 22 (2010) 1203–; doi:10.1021/cm902691v

data_4000939
_publ_section_title
;
 Phase Behavior and Crystalline Phases of Ionic Liquid-Lithium Salt
 Mixtures with 1-Alkyl-3-methylimidazolium Salts&#x2020;
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1203
_journal_paper_doi               10.1021/cm902691v
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C9 H9 F12 Li N4 O8 S4'
_chemical_formula_weight         664.38
_chemical_name_systematic
; 
[IM101TFSI]1[LiTFSI]1
;
_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                88.6792(18)
_cell_angle_beta                 84.198(2)
_cell_angle_gamma                82.7165(17)
_cell_formula_units_Z            2
_cell_length_a                   5.3707(2)
_cell_length_b                   11.7032(5)
_cell_length_c                   17.9205(7)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    110
_cell_measurement_theta_max      38.14
_cell_measurement_theta_min      2.28
_cell_volume                     1111.51(8)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cifwtables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51556
_diffrn_reflns_theta_full        38.29
_diffrn_reflns_theta_max         38.29
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         12123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0410P)^2^+0.3757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                9988
_reflns_number_total             12123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm902691v_si_002.cif
_cod_data_source_block           global
_cod_database_code               4000939