Bis[2-(2,4-dinitrobenzyl)pyridinium] biphenyl-4,4'-disulfonate trihydrate
Smith, Graham; Wermuth, Urs D.; Young, David J.; Acta Crystallographica Section E 66 (2010) o1184–o1185; doi:10.1107/S1600536810014819

data_2225940
_publ_section_title
;
 Bis[2-(2,4-dinitrobenzyl)pyridinium] biphenyl-4,4'-disulfonate
 trihydrate
;
_journal_coeditor_code           NG2763
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1184
_journal_page_last               o1185
_journal_paper_doi               10.1107/S1600536810014819
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C12 H10 N3 O4 +, C12 H8 O6 S2 2-, 3H2 O'
_chemical_formula_moiety         '2(C12 H10 N3 O4 +), C12 H8 O6 S2 2-, 3(H2 O)'
_chemical_formula_sum            'C36 H34 N6 O17 S2'
_chemical_formula_weight         886.83
_chemical_melting_point          413
_chemical_name_systematic
;
Bis[2-(2,4-dinitrobenzyl)pyridinium] biphenyl-4,4'-disulfonate 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           SHELXL97
_cell_angle_alpha                97.879(3)
_cell_angle_beta                 96.926(3)
_cell_angle_gamma                112.066(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3897(3)
_cell_length_b                   10.6455(4)
_cell_length_c                   11.7405(5)
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.29
_cell_measurement_theta_min      3.01
_cell_volume                     945.53(7)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 1999)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.08
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8964
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0505P)^2^+0.4454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3441
_reflns_number_total             3844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2763.cif
_cod_data_source_block           I
_cod_database_code               2225940
_cod_database_fobs_code          2225940