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_2016993
_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          'C6 H8 N4 2+ , 2C7 H5 O6 S -'
_chemical_formula_moiety         'C6 H8 N4 2+ , 2C7 H5 O6 S -'
_chemical_formula_sum            'C20 H18 N4 O12 S2'
_chemical_formula_weight         570.5
_chemical_name_systematic
;
2,2'-bisimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.961(2)
_cell_angle_beta                 88.895(2)
_cell_angle_gamma                89.5730(10)
_cell_formula_units_Z            1
_cell_length_a                   5.4296(5)
_cell_length_b                   8.2995(7)
_cell_length_c                   12.7083(11)
_cell_measurement_reflns_used    1888
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.46
_cell_volume                     571.13(9)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6501
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                1758
_reflns_number_total             2451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr3049.cif
_cod_data_source_block           I
_cod_database_code               2016993
_cod_database_fobs_code          2016993