Crystal structures of the two salts 2-methyl-1<i>H</i>-imidazol-3-ium nitrate–2-methyl-1<i>H</i>-imidazole (1/1) and 2-methyl-1<i>H</i>-imidazol-3-ium nitrate
Diop, Mouhamadou Birame; Diop, Libasse; Maris, Thierry; Acta Crystallographica Section E 72 (2016) 482–485; doi:10.1107/S2056989016003789

data_2241602
_publ_section_title
;
 Crystal structures of the two salts 2-methyl-1<i>H</i>-imidazol-3-ium
 nitrate--2-methyl-1<i>H</i>-imidazole (1/1) and
 2-methyl-1<i>H</i>-imidazol-3-ium nitrate
;
_journal_coeditor_code           WM5276
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              482
_journal_page_last               485
_journal_paper_doi               10.1107/S2056989016003789
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C4 H7 N2+, N O3 -'
_chemical_formula_moiety         'C4 H7 N2+, N O3 -'
_chemical_formula_sum            'C4 H7 N3 O3'
_chemical_formula_weight         145.13
_chemical_name_systematic
;
2-Methyl-1<i>H</i>-imidazol-3-ium nitrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1402(11)
_cell_length_b                   6.2297(5)
_cell_length_c                   7.4571(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    110
_cell_measurement_theta_max      60.667
_cell_measurement_theta_min      5.162
_cell_volume                     656.89(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13253
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.787
_diffrn_reflns_theta_min         8.064
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light Colorless'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+0.2528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                761
_reflns_number_total             817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5276sup1.cif
_cod_data_source_block           II
_cod_database_code               2241602
_cod_database_fobs_code          2241602
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              77780
_shelx_res_checksum              45729