1-Isopropyl-3-(2-morpholinioethyl)benzimidazolium diiodide
Mehmet Akkurt; Sevim Türktekin; Hasan Küçükbay; Ülkü Yılmaz; Orhan Büyükgüngör; Acta Crystallographica Section E 60 (2004) o2135–o2137; doi:10.1107/S1600536804026637

data_2204499
_publ_section_title
;
 1-Isopropyl-3-(2-morpholinioethyl)benzimidazolium diiodide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2135
_journal_page_last               o2137
_journal_paper_doi               10.1107/S1600536804026637
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H25 N3 O 2+, 2I -'
_chemical_formula_moiety         'C16 H25 N3 O 2+, 2I -'
_chemical_formula_sum            'C16 H25 I2 N3 O'
_chemical_formula_weight         529.19
_chemical_name_systematic
;
1-Isopropyl-3-(2-morpholinioethyl)benzimidazolium diiodide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.537(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.078(5)
_cell_length_b                   19.923(5)
_cell_length_c                   8.336(5)
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.69
_cell_volume                     2003.9(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14805
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.767
_refine_ls_extinction_coef       0.00223(16)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0287P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                3736
_reflns_number_total             4269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204499