4,4′-{[(2,2′-Bipyridine)-5,5′-dicarbonyl]bis(azanediyl)}bis(1-methylpyridin-1-ium) bis[hexafluoridophosphate(V)] acetonitrile disolvate
Sueyoshi, Fumika; Sakai, Ken; IUCrData 10 (2025) x250517–; doi:10.1107/S2414314625005176

data_1574936
_publ_section_title
;
 4,4&#x2032;-{[(2,2&#x2032;-Bipyridine)-5,5&#x2032;-dicarbonyl]bis(azanediyl)}bis(1-methylpyridin-1-ium)
 bis[hexafluoridophosphate(V)] acetonitrile disolvate
;
_journal_coeditor_code           ZL4084
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250517
_journal_paper_doi               10.1107/S2414314625005176
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C24 H22 N6 O2 2+ , 2P F6- , 2C2 H3 N'
_chemical_formula_moiety         'C24 H22 N6 O2 2+, 2(F6 P -), 2(C2 H3 N)'
_chemical_formula_sum            'C28 H28 F12 N8 O2 P2'
_chemical_formula_weight         798.52
_chemical_name_common
;
5,5-Bis{<i>N</i>-(4-pyridyl)methylcarbamoyl}-2,2-bipyridine
bis[hexafluoridophosphate(V)] acetonitrile disolvate
;
_chemical_name_systematic
'4,4'-{[(2,2'-Bipyridine)-5,5'-dicarbonyl]bis(azanediyl)}bis(1-methylpyridin-1-ium) bis[hexafluoridophosphate(V)] acetonitrile disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL 2019/2'
_cell_angle_alpha                93.392(3)
_cell_angle_beta                 102.488(3)
_cell_angle_gamma                95.435(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7661(2)
_cell_length_b                   8.1535(3)
_cell_length_c                   13.3262(5)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2930
_cell_measurement_theta_min      2.7010
_cell_volume                     817.40(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.44.46a (Rigaku OD, 2024)
;
_computing_data_collection
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction
;
CrysAlisPro 1.171.44.46a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
<i>KENX</i> (Sakai, 2025)
;
_computing_publication_material
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b), <i>KENX</i> (Sakai,
2025), ORTEPII
(Johnson, 1976),
TEXSAN (Molecular Structure Corporation, 2001)
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.598
_diffrn_reflns_theta_min         2.518
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     1144
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0695P)^2^+0.5331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2834
_reflns_number_total             3677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4084.cif
_cod_data_source_block           I
_cod_database_code               1574936
_shelx_hkl_checksum              4844
_shelx_res_checksum              26528