1-Carboxymethyl-3-methyl-1<i>H</i>-imidazol-3-ium chloride 2-(3-methyl-1<i>H</i>-imidazol-3-ium-1-yl)acetate monohydrate: a crystal stabilized by imidazolium zwitterions
Zhang, Heng; Chang, Liangliang; Wang, Na; Xuan, Xiaopeng; Acta Crystallographica Section C 69 (2013) 1173–1176; doi:10.1107/S0108270113023676

data_2019176
_publ_section_title
;
 1-Carboxymethyl-3-methyl-1<i>H</i>-imidazol-3-ium chloride
 2-(3-methyl-1<i>H</i>-imidazol-3-ium-1-yl)acetate monohydrate: a crystal
 stabilized by imidazolium zwitterions
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1173
_journal_page_last               1176
_journal_paper_doi               10.1107/S0108270113023676
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H9 N2 O2 +, Cl -, C6 H8 N2 O2, H2 O'
_chemical_formula_moiety         'C6 H9 N2 O2 +, Cl -, C6 H8 N2 O2, H2 O'
_chemical_formula_sum            'C12 H19 Cl N4 O5'
_chemical_formula_weight         334.76
_chemical_name_systematic
;
1-Carboxymethyl-3-methyl-1<i>H</i>-imidazol-3-ium chloride
2-(3-methyl-1<i>H</i>-imidazol-3-ium-1-yl)acetate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.930(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.661(7)
_cell_length_b                   5.1236(11)
_cell_length_c                   20.232(4)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.65
_cell_volume                     3189.4(11)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SMART (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11488
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+2.3140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2218
_reflns_number_total             2975
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ku3105.cif
_cod_data_source_block           I
_cod_original_cell_volume        3189.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019176