Bis(1,2,3-benzotriazolium) sulfate dihydrate
Belter, Randolph K.; Fronczek, Frank R.; Acta Crystallographica Section E 69 (2013) o606–o607; doi:10.1107/S1600536813007472

data_2237742
_publ_section_title
;
 Bis(1,2,3-benzotriazolium) sulfate dihydrate
;
_journal_coeditor_code           ZL2540
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o606
_journal_page_last               o607
_journal_paper_doi               10.1107/S1600536813007472
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C6 H6 N3 +, S O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C6 H6 N3 +), O4 S 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H16 N6 O6 S'
_chemical_formula_weight         372.37
_chemical_melting_point          387
_chemical_name_common            'Benzotriazolium sulfate dihydrate'
_chemical_name_systematic
;
Bis(1,2,3-benzotriazolium) sulfate dihydrate
;
_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
_cell_angle_beta                 113.410(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   38.312(3)
_cell_length_b                   6.7621(10)
_cell_length_c                   20.987(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      3.07
_cell_volume                     4989.5(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0567P)^2^+2.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                7722
_reflns_number_total             9017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2540.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237742
_cod_database_fobs_code          2237742