Pyrazinediium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
Wang, Jia-Rong; Yang, Ze-Hui; Liu, Chun-Hai; Li, Ling-Lan; Acta Crystallographica Section E 64 (2008) o1289–; doi:10.1107/S1600536808017777

data_2218659
_publ_section_title
;
 Pyrazinediium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
;
_journal_coeditor_code           CS2079
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1289
_journal_paper_doi               10.1107/S1600536808017777
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H6 N2 2+, 2C7 H5 O6 S -, 2H2 O'
_chemical_formula_moiety         'C4 H6 N2 2+, 2(C7 H5 O6 S -), 2(H2 O)'
_chemical_formula_sum            'C18 H20 N2 O14 S2'
_chemical_formula_weight         552.48
_chemical_name_systematic
;
Pyrazinediium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                100.663(7)
_cell_angle_beta                 97.761(9)
_cell_angle_gamma                107.735(9)
_cell_formula_units_Z            1
_cell_length_a                   6.7887(5)
_cell_length_b                   6.9256(6)
_cell_length_c                   13.0349(10)
_cell_measurement_reflns_used    2269
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.56
_cell_volume                     561.52(9)
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5286
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0732P)^2^+0.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                1977
_reflns_number_total             2412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2079.cif
_cod_data_source_block           I
_cod_database_code               2218659
_cod_database_fobs_code          2218659