Crystal structure of 1-[(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]pyridinium iodide
Belguedj, Roumaissa; Bouraiou, Abdelmalek; Merazig, Hocine; Belfaitah, Ali; Bouacida, Sofiane; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o133–; doi:10.1107/S2056989015001541

data_2019809
_publ_section_title
;
 Crystal structure of
 1-[(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]pyridinium iodide
;
_journal_coeditor_code           HG5425
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o133
_journal_paper_doi               10.1107/S2056989015001541
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H11 N4 O2 +, I -'
_chemical_formula_moiety         'C10 H11 N4 O2 +, I -'
_chemical_formula_sum            'C10 H11 I N4 O2'
_chemical_formula_weight         346.13
_chemical_name_systematic
;
1-[(1-Methyl-5-nitro-1<i>H</i>-imidazol-2-yl)methyl]pyridinium iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 91.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.035(7)
_cell_length_b                   9.073(6)
_cell_length_c                   12.859(8)
_cell_measurement_reflns_used    6343
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.75
_cell_volume                     1286.9(14)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla et al, 2003)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22502
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         36.52
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3669
_reflns_number_total             6134
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5425sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1286.8(14)
_cod_database_code               2019809
_cod_database_fobs_code          2019809