Three-dimensional networks in the 1:2 organic salts 2,2'-biimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) and 2,2'-bibenzimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) trihydrate
Zhou, Chun-Shan; Ding, Li-Li; Zhang, Hang; Cao, Min-Na; Meng, Xiang-Gao; Acta Crystallographica Section C 65 (2009) o51–o53; doi:10.1107/S010827010804300X

data_2016994
_publ_section_title
;
 Three-dimensional networks in the 1:2 organic salts 2,2'-biimidazolium
 bis(3-carboxy-4-hydroxybenzenesulfonate) and 2,2'-bibenzimidazolium
 bis(3-carboxy-4-hydroxybenzenesulfonate) trihydrate
;
_journal_coeditor_code           TR3049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o51
_journal_page_last               o53
_journal_paper_doi               10.1107/S010827010804300X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H12 N4 2+ , 2C7 H5 O6 S - , 3H2 O'
_chemical_formula_moiety         'C14 H12 N4 2+ , 2C7 H5 O6 S - , 3H2 O'
_chemical_formula_sum            'C28 H28 N4 O15 S2'
_chemical_formula_weight         724.66
_chemical_name_systematic
;
2,2'-bisbenzimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) trihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.553(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0519(9)
_cell_length_b                   7.3158(3)
_cell_length_c                   17.0309(6)
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.16
_cell_volume                     3094.3(2)
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14378
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0706P)^2^+1.3243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2489
_reflns_number_total             3008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr3049.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016994
_cod_database_fobs_code          2016994