4,4'-Bipyridinium disaccharinate dihydrate
Wang, Zi-Liang; Wei, Lin-Heng; Acta Crystallographica Section E 62 (2006) o4014–o4016; doi:10.1107/S1600536806030121

data_2210137
_publ_section_title
;
 4,4'-Bipyridinium disaccharinate dihydrate
;
_journal_coeditor_code           BX2014
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4014
_journal_page_last               o4016
_journal_paper_doi               10.1107/S1600536806030121
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H10 N2 2+ , 2C7 H4 N O3 S - , 2H2 O'
_chemical_formula_moiety         'C10 H10 N2 2+ , 2C7 H4 N O3 S - , 2H2 O'
_chemical_formula_sum            'C24 H22 N4 O8 S2'
_chemical_formula_weight         558.58
_chemical_name_common
;
4,4'-Bipyridinium disaccharinate dihydrate
;
_chemical_name_systematic
;
4,4'-Bipyridinium bis(2,3-dihydro-1,1,3-trioxo-1,2-benzothiazolate) 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           SHELXL97
_cell_angle_alpha                94.368(4)
_cell_angle_beta                 102.874(4)
_cell_angle_gamma                110.281(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3215(19)
_cell_length_b                   8.538(2)
_cell_length_c                   9.629(2)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.58
_cell_volume                     616.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4792
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0894P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                1777
_reflns_number_total             2391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2210137
_cod_database_fobs_code          2210137