Crystal structure of 4,4'-bipyridine-1,1'-diium naphthalene-2,6-disulfonate dihydrate
Çevik, Sabri; Sarı, Musa; Sarı, Murat; Tunç, Tuncay; Acta Crystallographica Section E 70 (2014) o989–o990; doi:10.1107/S160053681401784X

data_2239844
_publ_section_title
;
 Crystal structure of 4,4'-bipyridine-1,1'-diium
 naphthalene-2,6-disulfonate dihydrate
;
_journal_coeditor_code           SU2764
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o989
_journal_page_last               o990
_journal_paper_doi               10.1107/S160053681401784X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H10 N2 2+, C10 H6 O6 S2 2-, 2H2 O'
_chemical_formula_moiety         'C10 H10 N2 2+, C10 H6 O6 S2 2-, 2(H2 O)'
_chemical_formula_sum            'C20 H20 N2 O8 S2'
_chemical_formula_weight         480.50
_chemical_name_systematic
;
4,4'-Bipyridine-1,1'-diium naphthalene-2,6-disulfonate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.9080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4022(2)
_cell_length_b                   10.9390(3)
_cell_length_c                   12.6500(4)
_cell_measurement_reflns_used    39513
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.48
_cell_volume                     1009.03(5)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39553
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.3867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                2340
_reflns_number_total             2551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2764sup1.cif
_cod_data_source_block           I
_cod_database_code               2239844
_cod_database_fobs_code          2239844
_shelx_hkl_checksum              943
_shelx_res_checksum              46521
_shelxl_version_number           2.013