1,2,4-Triazole-Based Tunable Aryl/Alkyl Ionic Liquids
Dirk Meyer; Thomas Strassner; Journal of Organic Chemistry 76 (2011) 305–308; doi:10.1021/jo101784v

data_4025952
_publ_contact_author_address
;Fachrichtung Chemie und Lebensmittelchemie
Professur fuer Physikalische Organische Chemie
TU Dresden
01062 Dresden
Germany
;
_publ_contact_author_email       thomas.strassner@chemie.tu-dresden.de
_publ_contact_author_fax         '+49 351 463 38571'
_publ_contact_author_name        'Thomas Strassner'
_publ_contact_author_phone       '+49 351 463 38535'
_publ_section_title
;
 1,2,4-Triazole-Based Tunable Aryl/Alkyl Ionic Liquids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              305
_journal_page_last               308
_journal_paper_doi               10.1021/jo101784v
_journal_volume                  76
_journal_year                    2011
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C10 H12 N3, Br'
_chemical_formula_sum            'C10 H12 Br N3'
_chemical_formula_weight         254.14
_chemical_melting_point          460
_chemical_name_common            DM226
_chemical_name_systematic        '4-phenyl-1-ethyl-4H-1,2,4-triazolium bromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_beta                 95.924(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2390(9)
_cell_length_b                   16.9230(5)
_cell_length_c                   7.936(2)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      20.039
_cell_measurement_theta_min      5.148
_cell_volume                     1100.6(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12061
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         4.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  0.6408
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       fragment
_exptl_crystal_F_000             512
_exptl_crystal_recrystallization_method methanol
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1595
_reflns_number_total             2239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101784v_si_001.cif
_cod_data_source_block           str-356
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4025952