3-(1-Methyl-3-imidazolio)propanesulfonate: a precursor to a Brønsted acid ionic liquid
Reichert, W. Matthew; Trulove, Paul C.; De Long, Hugh C.; Acta Crystallographica Section E 66 (2010) o591–; doi:10.1107/S1600536810004344

data_2225307
_publ_section_title
;
 3-(1-Methyl-3-imidazolio)propanesulfonate: a precursor to a Br\/onsted
 acid ionic liquid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o591
_journal_paper_doi               10.1107/S1600536810004344
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H12 N2 O3 S'
_chemical_formula_moiety         'C7 H12 N2 O3 S'
_chemical_formula_sum            'C7 H12 N2 O3 S'
_chemical_formula_weight         204.25
_chemical_melting_point          482
_chemical_name_common            '1-methylimidazolium-3-propane sulfonate'
_chemical_name_systematic
;
3-(1-Methyl-3-imidazolio)propanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.878(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8164(4)
_cell_length_b                   11.7421(5)
_cell_length_c                   7.9769(3)
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.07
_cell_measurement_theta_min      3.10
_cell_volume                     916.13(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21327
_diffrn_reflns_theta_full        47.05
_diffrn_reflns_theta_max         47.05
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                5726
_reflns_number_total             8299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225307
_cod_database_fobs_code          2225307