1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium triiodide
Ikhile, Monisola I.; Bala, Muhammad D.; Acta Crystallographica Section E 66 (2010) o3121–; doi:10.1107/S1600536810045228

data_2228418
_publ_section_title
;
 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium
 triiodide
;
_journal_coeditor_code           IS2624
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3121
_journal_paper_doi               10.1107/S1600536810045228
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H39 N2 +, I3 -'
_chemical_formula_moiety         'C27 H39 N2 +, I3 -'
_chemical_formula_sum            'C27 H39 I3 N2'
_chemical_formula_weight         772.30
_chemical_name_systematic
;
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium
triiodide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 129.4560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0288(5)
_cell_length_b                   15.4554(5)
_cell_length_c                   13.8457(6)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.93
_cell_volume                     2978.81(19)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12244
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  0.6420
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>XPREP</i>; Bruker, 2005)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+5.5612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2536
_reflns_number_total             3772
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2624.cif
_cod_data_source_block           I
_cod_original_cell_volume        2978.81(18)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2228418
_cod_database_fobs_code          2228418