1,2-Dimethyl-3-(2-nitrophenyl)-4,5-dihydroimidazolium iodide
Li, Dong-Hong; Hao, Jun-Sheng; Huo, Fang-Jun; Huang, Shu-Ping; Zhang, Yong-Bin; Xia, Chi-Zhong; Acta Crystallographica Section E 60 (2004) o844–o845; doi:10.1107/S160053680400916X

data_2203598
_publ_section_title
;
 1,2-Dimethyl-3-(2-nitrophenyl)-4,5-dihydroimidazolium iodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o844
_journal_page_last               o845
_journal_paper_doi               10.1107/S160053680400916X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C11 H14 I N3 O2'
_chemical_formula_moiety         'C11 H14 I N3 O2'
_chemical_formula_sum            'C11 H14 I N3 O2'
_chemical_formula_weight         347.15
_chemical_melting_point          517
_chemical_name_common
;
1,2-dimethyl-3-(2-nitrophenyl)-4,5-dihydroimidazolium iodide
;
_chemical_name_systematic
;
1,2-Dimethyl-3-(2-nitrophenyl)-4,5-dihydroimidazolium iodide
;
_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                 94.187(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.597(2)
_cell_length_b                   10.090(2)
_cell_length_c                   13.577(3)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.313
_cell_measurement_theta_min      2.517
_cell_volume                     1311.2(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SHELXTL (Bruker,2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4370
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        4.43
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0289P)^2^+0.5719P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                2123
_reflns_number_total             2304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6102.cif
_cod_data_source_block           I
_cod_original_cell_volume        1311.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203598
_cod_database_fobs_code          2203598