Condensed phase behaviour of ionic liquid–benzene mixtures: congruent melting of a [emim][NTf2].C6H6 inclusion crystal
J.Lachwa; I.Bento; M.T.Duarte; J.N.C.Lopes; L.P.N.Rebelo; Chemical Communications  (2006) –; doi:10.1039/b602675c

data_7101191
_publ_section_title
;
Condensed phase behaviour of ionic liquid--benzene mixtures: congruent
melting of a [emim][NTf2].C6H6 inclusion crystal
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602675c
_journal_year                    2006
_chemical_formula_moiety         'C6 H11 N2 1+, C2 F6 N O4 S2 1-, C6 H6'
_chemical_formula_sum            'C14 H17 F6 N3 O4 S2'
_chemical_formula_weight         469.43
_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                 96.753(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.348(3)
_cell_length_b                   10.922(3)
_cell_length_c                   13.743(3)
_cell_measurement_reflns_used    11061
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      3.0
_cell_volume                     1989.6(8)
_computing_cell_refinement       'MOSFLM (Leslie, 1992)'
_computing_data_reduction        'SCALA (CCP4 suite, 1994)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 'not applicable'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'scanner ADSC'
_diffrn_measurement_method       '3 deg oscillations, exposure time 100ms'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'synchrotron, beamline ID29'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88560
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11061
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.
_exptl_absorpt_correction_T_min  0.
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0508
_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^)+(0.1068P)^2^+0.2582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2064
_reflns_number_total             2382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602675c.txt
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101191