2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-benzimidazol-3-ium iodide
Said, Mohamed El Hadi; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali; Chibani, Aissa; Bouraiou, Abdelmalek; Acta Crystallographica Section E 69 (2013) o1429–o1430; doi:10.1107/S1600536813022307

data_2238526
_publ_section_title
;
 2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-benzimidazol-3-ium iodide
;
_journal_coeditor_code           LH5638
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1429
_journal_page_last               o1430
_journal_paper_doi               10.1107/S1600536813022307
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H13 N2 O +, I -'
_chemical_formula_moiety         'C10 H13 N2 O +, I -'
_chemical_formula_sum            'C10 H13 I N2 O'
_chemical_formula_weight         304.12
_chemical_name_systematic
;
2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-benzimidazol-3-ium iodide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5690(7)
_cell_length_b                   10.1342(10)
_cell_length_c                   16.9357(19)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      2.41
_cell_volume                     1127.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and CRYSCAL (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10018
_diffrn_reflns_theta_full        34.18
_diffrn_reflns_theta_max         34.18
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.722
_refine_ls_abs_structure_details 'Flack (1983), 1518 Friedel pairs'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                3243
_reflns_number_total             4002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5638.cif
_cod_data_source_block           I
_cod_database_code               2238526
_cod_database_fobs_code          2238526