Crystal structure of 4,4'-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate)
Wu, Jing; Zhu, Long-Guan; Acta Crystallographica Section E 70 (2014) o1170–; doi:10.1107/S1600536814022673

data_2240093
_publ_section_title
;
 Crystal structure of 4,4'-(ethene-1,2-diyl)dipyridinium
 bis(3-carboxybenzenesulfonate)
;
_journal_coeditor_code           HB7296
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1170
_journal_paper_doi               10.1107/S1600536814022673
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H12 N2 2+, 2C7 H5 O5 S -'
_chemical_formula_moiety         'C12 H12 N2 2+, 2(C7 H5 O5 S -)'
_chemical_formula_sum            'C26 H22 N2 O10 S2'
_chemical_formula_weight         586.58
_chemical_name_systematic
;
4,4'-(Ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate)
;
_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                85.525(6)
_cell_angle_beta                 86.634(6)
_cell_angle_gamma                69.545(7)
_cell_formula_units_Z            1
_cell_length_a                   7.4573(5)
_cell_length_b                   7.8381(6)
_cell_length_c                   11.3111(9)
_cell_measurement_reflns_used    1621
_cell_measurement_temperature    170.1(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      3.25
_cell_volume                     617.22(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170.1(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Atlas, Gemini Ultra CCD)'
_diffrn_measurement_method       '\w scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3834
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0444P)^2^+0.4291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1899
_reflns_number_total             2182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7296sup1.cif
_cod_data_source_block           I
_cod_database_code               2240093
_cod_database_fobs_code          2240093