Sulfonated 1,3-bis(4-pyridyl)propane
Kuyinu, Ore; Purdy, Andrew P.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) o1534–; doi:10.1107/S1600536811018563

data_2230314
_publ_section_title
;
 Sulfonated 1,3-bis(4-pyridyl)propane
;
_journal_coeditor_code           FL2337
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1534
_journal_paper_doi               10.1107/S1600536811018563
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H14 N2 O6 S2'
_chemical_formula_moiety         'C13 H14 N2 O6 S2'
_chemical_formula_sum            'C13 H14 N2 O6 S2'
_chemical_formula_weight         358.38
_chemical_name_systematic
;
4-[3-(3-sulfonatopyridin-1-ium-4-yl)propyl]pyridin-1-ium-3-sulfonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7132(2)
_cell_length_b                   11.2624(2)
_cell_length_c                   13.5369(2)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.3813
_cell_measurement_theta_min      4.5485
_cell_volume                     1480.85(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3960
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.58
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2007), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.7731
_exptl_crystal_size_mid          0.2511
_exptl_crystal_size_min          0.1900
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.518
_refine_ls_abs_structure_details 'Flack (1983), 899 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0719P)^2^+0.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2593
_reflns_number_total             2714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2337.cif
_cod_data_source_block           I
_cod_database_code               2230314
_cod_database_fobs_code          2230314