A Dialkyl Viologen Ionic Liquid: X-ray Crystal Structure Analysis of Bis(trifluoromethanesulfonyl)imide Salts
Tahara, Hironobu; Furue, Yutaro; Suenaga, Chie; Sagara, Takamasa; Crystal Growth & Design 15 (2015) 4735–; doi:10.1021/acs.cgd.5b00645

data_4513626
_publ_section_title
;
 A Dialkyl Viologen Ionic Liquid: X-ray Crystal Structure Analysis of
 Bis(trifluoromethanesulfonyl)imide Salts
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4735
_journal_paper_doi               10.1021/acs.cgd.5b00645
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C16 H14 F12 N4 O8 S4'
_chemical_formula_sum            'C16 H14 F12 N4 O8 S4'
_chemical_formula_weight         746.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                67.951(10)
_cell_angle_beta                 77.300(13)
_cell_angle_gamma                81.602(13)
_cell_formula_units_Z            2
_cell_length_a                   9.049(3)
_cell_length_b                   11.126(3)
_cell_length_c                   14.542(3)
_cell_measurement_reflns_used    3474
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     1320.5(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11125
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3895
_reflns_number_total             5958
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg5b00645_si_003.cif
_cod_data_source_block           1473c
_cod_depositor_comments
'Adding full bibliography for 4513626--4513627.cif.'
_cod_database_code               4513626