3-(4-Methoxyphenyl)-1,2-dimethyl-4,5-dihydroimidazolium iodide
Li, Dong-Hong; Tong, Hong-Bo; Huang, Shuping; Hao, Junsheng; Zhang, Yongbin; Xia, Chi-Zhong; Acta Crystallographica Section E 60 (2004) o855–o856; doi:10.1107/S1600536804009213

data_2203653
_publ_section_title
;
 3-(4-Methoxyphenyl)-1,2-dimethyl-4,5-dihydroimidazolium iodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o855
_journal_page_last               o856
_journal_paper_doi               10.1107/S1600536804009213
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H17 N2 O +, I -'
_chemical_formula_moiety         'C12 H17 N2 O +, I -'
_chemical_formula_sum            'C12 H17 I N2 O'
_chemical_formula_weight         332.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.014(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4580(17)
_cell_length_b                   7.5134(12)
_cell_length_c                   16.307(3)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.947
_cell_measurement_theta_min      2.653
_cell_volume                     1319.1(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        3.99
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  0.7945
_exptl_absorpt_correction_T_min  0.4456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0347P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2083
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6363.cif
_cod_data_source_block           I
_cod_original_cell_volume        1319.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203653
_cod_database_fobs_code          2203653