Hydrogen Bonding in the Crystal Structures of the Ionic Liquid Compounds Butyldimethylimidazolium Hydrogen Sulfate, Chloride, and Chloroferrate(II,III)
Philipp Kölle; Richard Dronskowski; Inorganic Chemistry 43 (2004) 2803–2809; doi:10.1021/ic035237l

data_4310920
_publ_section_title
;
 Hydrogen Bonding in the Crystal Structures of the Ionic Liquid Compounds
 Butyldimethylimidazolium Hydrogen Sulfate, Chloride, and
 Chloroferrate(II,III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2809
_journal_paper_doi               10.1021/ic035237l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C9 H17 N2 O4 S'
_chemical_formula_weight         249.31
_chemical_melting_point          351(1)
_chemical_name_systematic
'1-butyl-2,3-dimethylimidazolium hydrogensulfate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.602(3)
_cell_length_b                   10.525(2)
_cell_length_c                   17.336(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2481.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3073
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.263
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0722P)^2^+1.0310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2389
_reflns_number_total             3073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035237lsi20031027_082411.cif
_cod_data_source_block           bdmimhso4_213
_cod_database_code               4310920