Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate dihydrate
Diop, Mouhamadou Birame; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène; Acta Crystallographica Section E 72 (2016) 1113–1115; doi:10.1107/S2056989016011038

data_2241761
_publ_section_title
;
 Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate
 dihydrate
;
_journal_coeditor_code           HB7595
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1113
_journal_page_last               1115
_journal_paper_doi               10.1107/S2056989016011038
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C4 H7 N2 +, C2 H O4 -, 2H2 O'
_chemical_formula_moiety         'C4 H7 N2 +, C2 H O4 -, 2(H2 O)'
_chemical_formula_sum            'C6 H12 N2 O6'
_chemical_formula_weight         208.18
_chemical_name_systematic
;
2-Methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.151(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7139(7)
_cell_length_b                   9.5116(7)
_cell_length_c                   15.2115(13)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.47
_cell_volume                     953.07(15)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15445
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.539
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2014) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.9269.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0448P)^2^+0.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1258
_reflns_number_total             2187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7595sup1.cif
_cod_data_source_block           I
_cod_database_code               2241761
_cod_database_fobs_code          2241761
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              94175
_shelx_res_checksum              10729