2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-imidazol-3-ium triiodide
Said, Mohamed El Hadi; Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali; Chibani, Aissa; Acta Crystallographica Section E 69 (2013) o1340–o1341; doi:10.1107/S1600536813020266

data_2238366
_publ_section_title
;
 2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-imidazol-3-ium triiodide
;
_journal_coeditor_code           HG5333
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1340
_journal_page_last               o1341
_journal_paper_doi               10.1107/S1600536813020266
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H11 N2 O +, I3 -'
_chemical_formula_moiety         'C6 H11 N2 O +, I3 -'
_chemical_formula_sum            'C6 H11 I3 N2 O'
_chemical_formula_weight         507.87
_chemical_name_systematic
;
2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-imidazol-3-ium triiodide
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.026(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1647(8)
_cell_length_b                   15.5586(19)
_cell_length_c                   11.3201(13)
_cell_measurement_reflns_used    5058
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.23
_cell_volume                     1254.9(3)
_computing_cell_refinement       'SMART (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SMART (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CRYSCAL</i> (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7061
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    7.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Stick
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ 1.5935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                2104
_reflns_number_total             2222
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5333.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238366
_cod_database_fobs_code          2238366