New ionic liquids containing an appended hydroxyl functionality from the atom-efficient, one-pot reaction of 1-methylimidazole and acid with propylene oxide
Holbrey, John D.; Turner, Megan B.; Reichert, W. Matthew; Rogers, Robin D.; Green Chemistry 5 (2003) 731–; doi:10.1039/b311717k

data_7204752
_publ_section_title
;
 New ionic liquids containing an appended hydroxyl functionality from
 the atom-efficient, one-pot reaction of 1-methylimidazole and acid
 with propylene oxide
;
_journal_issue                   6
_journal_name_full               'Green Chemistry'
_journal_page_first              731
_journal_paper_doi               10.1039/b311717k
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C31 H33 B N2 O'
_chemical_formula_weight         460.40
_chemical_melting_point          411
_chemical_name_systematic
'1-(2-hydroxypropyl)-3-methylimidazolium tetraphenylborate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.211(5)
_cell_angle_beta                 111.392(5)
_cell_angle_gamma                94.957(5)
_cell_formula_units_Z            2
_cell_length_a                   10.771(3)
_cell_length_b                   11.201(3)
_cell_length_c                   11.612(4)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.44
_cell_measurement_theta_min      5.77
_cell_volume                     1284.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5698
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             492
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3103
_reflns_number_total             3634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311717k.txt
_cod_data_source_block           propyl
_cod_original_cell_volume        1284.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204752