4,5-Dihaloimidazolium-based ionic liquids: effects of halogen-bonding on crystal structures and ionic conductivity
Mukai, Tomohiro; Nishikawa, Keiko; RSC Advances 3 (2013) 19952–; doi:10.1039/c3ra43899f

data_7239245
_publ_section_title
;
 4,5-Dihaloimidazolium-based ionic liquids: effects of halogen-bonding on
 crystal structures and ionic conductivity
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              19952
_journal_paper_doi               10.1039/c3ra43899f
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C6 H9 N2 Br2, C2 N1 O4 F6 S2'
_chemical_formula_sum            'C8 H9 Br2 F6 N3 O4 S2'
_chemical_formula_weight         549.12
_chemical_name_systematic
'4,5-dibromo-1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.9790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6737(5)
_cell_length_b                   13.8295(8)
_cell_length_c                   13.7694(8)
_cell_measurement_reflns_used    2036
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.72
_cell_volume                     1761.81(17)
_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      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2764
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43899f.txt
_cod_data_source_block           br2emimtfsi
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239245