2-Methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
Hou, Hai-Yun; Acta Crystallographica Section E 63 (2007) o3868–o3868; doi:10.1107/S160053680704069X

data_2215209
_publ_section_title
;
 2-Methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
;
_journal_coeditor_code           LH2478
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3868
_journal_page_last               o3868
_journal_paper_doi               10.1107/S160053680704069X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H7 N2 +, C7 H5 O6 S -, 2H2 O'
_chemical_formula_moiety         'C4 H7 N2 +, C7 H5 O6 S -, 2H2 O'
_chemical_formula_sum            'C11 H16 N2 O8 S'
_chemical_formula_weight         336.32
_chemical_name_systematic
;
2-Methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9050(3)
_cell_length_b                   13.9594(7)
_cell_length_c                   15.6665(8)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.92
_cell_volume                     1510.09(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17325
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.435
_refine_ls_abs_structure_details 'Flack (1983), 1145 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0695P)^2^+0.4997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3149
_reflns_number_total             3511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2478.cif
_cod_data_source_block           I
_cod_database_code               2215209
_cod_database_fobs_code          2215209