1,3-Diisopropyl-4,5-dimethylimidazolium benzenesulfonate
Sweidan, Kamal; Mallah, Eyad; Abu-Salem, Qutaiba; Steimann, Manfred; Maichle-Mössmer, Cäcilia; Acta Crystallographica Section E 67 (2011) o2205–; doi:10.1107/S1600536811030236

data_2231390
_publ_section_title
;
 1,3-Diisopropyl-4,5-dimethylimidazolium benzenesulfonate
;
_journal_coeditor_code           ZS2131
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2205
_journal_paper_doi               10.1107/S1600536811030236
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H21 N2 +, C6 H5 O3 S -'
_chemical_formula_moiety         'C11 H21 N2 +, C6 H5 O3 S -'
_chemical_formula_sum            'C17 H26 N2 O3 S'
_chemical_formula_weight         338.46
_chemical_name_systematic
;
1,3-Diisopropyl-4,5-dimethylimidazolium benzenesulfonate
;
_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                87.082(8)
_cell_angle_beta                 88.326(8)
_cell_angle_gamma                83.988(8)
_cell_formula_units_Z            4
_cell_length_a                   8.8691(9)
_cell_length_b                   14.1494(15)
_cell_length_c                   14.3200(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.17
_cell_volume                     1784.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2008)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II CCD'
_diffrn_measurement_method       \f
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25481
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.0089(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0217P)^2^+0.9275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5925
_reflns_number_total             7264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2131.cif
_cod_data_source_block           I
_cod_database_code               2231390
_cod_database_fobs_code          2231390