Three-dimensional networks in 5-methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate and bis(5-methylimidazolium) 3-carboxylato-4-hydroxybenzenesulfonate
Meng, Xiang-Gao; Xiao, Yi-Long; Wang, Zi-Liang; Liu, Chang-Lin; Acta Crystallographica Section C 64 (2008) o53–o57; doi:10.1107/S0108270107067273

data_2016422
_publ_section_title
;
 Three-dimensional networks in 5-methylimidazolium
 3-carboxy-4-hydroxybenzenesulfonate and bis(5-methylimidazolium)
 3-carboxylato-4-hydroxybenzenesulfonate
;
_journal_coeditor_code           AV3124
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o53
_journal_page_last               o57
_journal_paper_doi               10.1107/S0108270107067273
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C4 H7 N2 + , C7 H4 O6 S 2-'
_chemical_formula_moiety         '2C4 H7 N2 + , C7 H4 O6 S 2-'
_chemical_formula_sum            'C15 H18 N4 O6 S'
_chemical_formula_weight         382.39
_chemical_name_systematic
;
bis(5-methylimidazolium) 3-carboxylato-4-hydroxybenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5394(5)
_cell_length_b                   17.8475(9)
_cell_length_c                   10.4174(5)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.27
_cell_volume                     1768.99(15)
_computing_cell_refinement       'SMART (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      297(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19241
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0421
_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^)+(0.1381P)^2^+0.7402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                3138
_reflns_number_total             3840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3124.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016422
_cod_database_fobs_code          2016422