[Hydrogen bis(1,2,4-triazole)] 1,2,4-triazolium bis(3-carboxy-4-hydroxybenzenesulfonate) 1,2,4-triazole disolvate
Qiu, Ming-qiang; Acta Crystallographica Section E 66 (2010) o2029–; doi:10.1107/S1600536810008603

data_2226983
_publ_section_title
;
 [Hydrogen bis(1,2,4-triazole)] 1,2,4-triazolium
 bis(3-carboxy-4-hydroxybenzenesulfonate) 1,2,4-triazole disolvate
;
_journal_coeditor_code           LH5006
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2029
_journal_paper_doi               10.1107/S1600536810008603
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'C2 H4 N3 +, C4 H7 N6 +, 2C7 H5 O6 S -, 2C2 H3 N3'
_chemical_formula_moiety
'C2 H4 N3 +, C4 H7 N6 +, 2(C7 H5 O6 S -), 2(C2 H3 N3)'
_chemical_formula_sum            'C24 H27 N15 O12 S2'
_chemical_formula_weight         781.73
_chemical_name_systematic
;
[Hydrogen bis(1,2,4-triazole)] 1,2,4-triazolium
bis(3-carboxy-4-hydroxybenzenesulfonate) 1,2,4-triazole disolvate
;
_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                 106.669(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2585(5)
_cell_length_b                   5.1471(2)
_cell_length_c                   32.2084(15)
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.38
_cell_volume                     3376.1(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, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            18315
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3005
_reflns_number_total             3853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226983
_cod_database_fobs_code          2226983