2,2'-[<i>p</i>-Phenylenebis(methylideneazanediyl)]dipyridinium bis(hydrogensulfate) dihydrate
Gao, Shan; Qi, Xiao-Juan; Kong, Li-Li; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o3300–; doi:10.1107/S1600536810047999

data_2228556
_publ_section_title
;
 2,2'-[<i>p</i>-Phenylenebis(methylideneazanediyl)]dipyridinium
 bis(hydrogensulfate) dihydrate
;
_journal_coeditor_code           SI2312
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3300
_journal_paper_doi               10.1107/S1600536810047999
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H20 N4 2+, 2H S O4 -, 2H2 O'
_chemical_formula_moiety         'C18 H20 N4 2+, 2(H O4 S -), 2H2 O'
_chemical_formula_sum            'C18 H26 N4 O10 S2'
_chemical_formula_weight         522.55
_chemical_name_systematic
;
2,2'-[<i>p</i>-Phenylenebis(methylideneazanediyl)]dipyridinium
bis(hydrogensulfate) 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           SHELXL-97
_cell_angle_alpha                97.648(2)
_cell_angle_beta                 92.340(2)
_cell_angle_gamma                114.005(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1718(5)
_cell_length_b                   9.3010(7)
_cell_length_c                   9.5113(5)
_cell_measurement_reflns_used    3948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     571.25(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5648
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.3231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                1624
_reflns_number_total             2583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2312.cif
_cod_data_source_block           I
_cod_database_code               2228556
_cod_database_fobs_code          2228556