Crystal Structure of 1-Methyl-2,4,5-triiodoimidazole: Formation of a Triangular Trimer through Halogen Bonding
MUKAI, Tomohiro; NISHIKAWA, Keiko; X-ray Structure Analysis Online 29 (2013) 13–; doi:10.2116/xraystruct.29.13

data_1551685
_publ_section_title
;
 Crystal Structure of 1-Methyl-2,4,5-triiodoimidazole: Formation of a
 Triangular Trimer through Halogen Bonding
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              13
_journal_paper_doi               10.2116/xraystruct.29.13
_journal_volume                  29
_journal_year                    2013
_chemical_formula_moiety         'C4 H3 I3 N2'
_chemical_formula_sum            'C4 H3 I3 N2'
_chemical_formula_weight         459.78
_chemical_name_systematic        1-methyl-2,4,5-triiodoimidazole
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.2380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   16.7620(17)
_cell_length_b                   14.8566(14)
_cell_length_c                   22.350(2)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.44
_cell_volume                     5459.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.234
_exptl_absorpt_correction_T_max  0.4276
_exptl_absorpt_correction_T_min  0.1492
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.241
_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     247
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0427P)^2^+17.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5165
_reflns_number_total             6204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            29_13_1.txt
_cod_data_source_block           i3mim
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551685