Introduction of hydrophilic groups onto the ortho-position of benzoate anions induced phase separation of the corresponding ionic liquids with water
Takashi Ando; Yuki Kohno; Nobuhumi Nakamura; Hiroyuki Ohno; Chem.Commun. 49 (2013) 10248–; doi:10.1039/c3cc45671d

data_7109962
_publ_section_title
;
 Introduction of hydrophilic groups onto the ortho-position of benzoate
 anions induced phase separation of the corresponding ionic liquids with
 water
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              10248
_journal_paper_doi               10.1039/c3cc45671d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16 H36 P, C7 H5 O3'
_chemical_formula_sum            'C23 H41 O3 P'
_chemical_formula_weight         396.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-27
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9732(2)
_cell_length_b                   15.1013(3)
_cell_length_c                   16.2700(3)
_cell_measurement_reflns_used    35350
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      4.04
_cell_volume                     2390.80(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID AUTO'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43847
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1017P)^2^+0.8453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                3937
_reflns_number_total             4363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45671d.txt
_cod_data_source_block           global
_cod_database_code               7109962