Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.
Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H; Physical chemistry chemical physics : PCCP 22 (2020) 12301–12311; doi:10.1039/d0cp01214a

data_7240484
_publ_section_title
;
 Tuning the melting point of selected ionic liquids through adjustment of
 the cation's dipole moment.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              12301
_journal_page_last               12311
_journal_paper_doi               10.1039/d0cp01214a
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H24 O P, C2 F6 N O4 S2'
_chemical_formula_sum            'C32 H24 F6 N O5 P S2'
_chemical_formula_weight         711.61
_chemical_name_systematic
'(4-phenoxyphenyl)triphenylphosphonium bistriflimide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   18.1884(8)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      80.5363
_cell_measurement_theta_min      5.3895
_cell_volume                     3124.7(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2017)'
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
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_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34993
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.721
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_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.739
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5537
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0371P)^2^+0.8875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.672
_reflns_Friedel_fraction_max     0.612
_reflns_number_gt                5354
_reflns_number_total             5537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp01214a2.cif
_cod_data_source_block           JD_POP_0m
_cod_depositor_comments
'Adding full bibliography for 7240483--7240486.cif.'
_cod_database_code               7240484
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              81472