Crystalline Complexes of Pyr12O1TFSI-Based Ionic Liquid Electrolytes
Giffin, Guinevere A.; Tannert, Jens; Jeong, Sangsik; Uhl, Werner; Passerini, Stefano; The Journal of Physical Chemistry C 119 (2015) 5878–; doi:10.1021/jp512895h

data_1518776
_publ_section_title
;
 Crystalline Complexes of Pyr12O1TFSI-Based Ionic Liquid Electrolytes
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              5878
_journal_paper_doi               10.1021/jp512895h
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C12 H18 F12 N3 Na O9 S4'
_chemical_formula_weight         727.52
_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                 92.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7030(7)
_cell_length_b                   10.8732(6)
_cell_length_c                   20.5169(12)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.56
_cell_volume                     2608.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Photon 100 CMOS Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Venture multilayer optic'
_diffrn_radiation_source         Microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39756
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0486P)^2^+1.3525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6294
_reflns_number_total             7635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp512895h_si_002.cif
_cod_data_source_block           Na
_cod_depositor_comments
'Adding full bibliography for 1518776--1518777.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518776