Bis{4-[(4-pyridyl)ethenyl]pyridinium} 4-sulfonatobenzoate trihydrate
Zhang, Li-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 62 (2006) o1529–o1531; doi:10.1107/S1600536806009767

data_2208669
_publ_section_title
;
 Bis{4-[(4-pyridyl)ethenyl]pyridinium} 4-sulfonatobenzoate trihydrate
;
_journal_coeditor_code           LH2023
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1529
_journal_page_last               o1531
_journal_paper_doi               10.1107/S1600536806009767
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C12 H11 N2 +, C7 H4 O5 S 2-, 3H2 O'
_chemical_formula_moiety         '2C12 H11 N2 +, C7 H4 O5 S 2-, 3H2 O'
_chemical_formula_sum            'C31 H32 N4 O8 S'
_chemical_formula_weight         620.67
_chemical_name_systematic
;
Bis{4-[(4-pyridyl)ethenyl]pyridinium} 4-sulfonatobenzoate trihydrate
;
_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                99.099(19)
_cell_angle_beta                 94.823(14)
_cell_angle_gamma                103.471(17)
_cell_formula_units_Z            2
_cell_length_a                   7.4704(15)
_cell_length_b                   9.2406(18)
_cell_length_c                   22.121(4)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1454.7(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11622
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.049
_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^)+(0.1022P)^2^+0.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.160
_reflns_number_gt                3874
_reflns_number_total             5156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2023.cif
_cod_data_source_block           I
_cod_database_code               2208669
_cod_database_fobs_code          2208669