A Solventless Route to 1-Ethyl-3-methylimidazolium Fluoride Hydrofluoride, [C~2~mim][F].xHF
Christiaan Rijksen; Robin D. Rogers; Journal of Organic Chemistry 73 (2008) 5582–5584; doi:10.1021/jo800578b

data_4023546
_publ_section_title
;
 A Solventless Route to 1-Ethyl-3-methylimidazolium
 Fluoride Hydrofluoride, [C~2~mim][F].xHF
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5582
_journal_page_last               5584
_journal_paper_doi               10.1021/jo800578b
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C7 H12 N2 O3'
_chemical_formula_weight         172.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.627(3)
_cell_angle_beta                 101.339(3)
_cell_angle_gamma                109.740(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4485(12)
_cell_length_b                   7.6023(12)
_cell_length_c                   8.1635(13)
_cell_measurement_temperature    173(2)
_cell_volume                     425.11(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2803
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             184
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0559P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1570
_reflns_number_total             1922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800578b-File002.cif
_cod_data_source_block           d1
_cod_database_code               4023546