Generating Ionic Liquids from Ionic Solids: An Investigation of the Melting Behavior of Binary Mixtures of Ionic Liquids
Maximo, Guilherme J.; Santos, Ricardo J. B. N.; Brandão, Paula; Esperança, José M. S. S.; Costa, Mariana C.; Meirelles, Antonio J. A.; Freire, Mara G.; Coutinho, João A. P.; Crystal Growth & Design 14 (2014) 4270–; doi:10.1021/cg500655s

data_4511843
_publ_section_title
;
 Generating Ionic Liquids from Ionic Solids: An Investigation of the
 Melting Behavior of Binary Mixtures of Ionic Liquids
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4270
_journal_paper_doi               10.1021/cg500655s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C9 H14 F6 N P'
_chemical_formula_weight         281.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                63.953(2)
_cell_angle_beta                 64.555(2)
_cell_angle_gamma                85.076(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8517(5)
_cell_length_b                   9.1524(5)
_cell_length_c                   9.2668(5)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      4.02
_cell_volume                     604.15(6)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Platon(Spek, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.290
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.7038
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.1559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3940
_reflns_number_total             4662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500655s_si_002.cif
_cod_data_source_block           c3mpy_pf6
_cod_depositor_comments
'Adding full bibliography for 4511841--4511843.cif.'
_cod_database_code               4511843
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-4
_shelx_res_checksum              94518
_shelx_hkl_checksum              74291