Supramolecular interactions and aromaticity in phenazine–hydroxybenzoic acid co-crystals
Wzgarda-Raj, Kinga; CrystEngComm 28 (2026) 1791–1800; doi:10.1039/D5CE01177A

data_7251511
_publ_section_title
;
 Supramolecular interactions and aromaticity in phenazine--hydroxybenzoic
 acid co-crystals
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1791
_journal_page_last               1800
_journal_paper_doi               10.1039/D5CE01177A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C43 H34 N6 O7'
_chemical_formula_weight         746.76
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-14 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                77.538(2)
_cell_angle_beta                 78.893(2)
_cell_angle_gamma                78.392(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6784(3)
_cell_length_b                   10.8060(3)
_cell_length_c                   17.5157(5)
_cell_measurement_reflns_used    14808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9040
_cell_measurement_theta_min      2.5930
_cell_volume                     1730.68(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31492
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.560
_diffrn_reflns_theta_min         2.616
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75038
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6859
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0738
_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^)+(0.1098P)^2^+2.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5962
_reflns_number_total             6859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01177a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7251511--7251512.cif.'
_cod_database_code               7251511
_shelx_shelxl_version_number     2018/3
_cell_oxdiff_measurement_reflns_used 16644
_shelx_res_checksum              60532
_shelx_hkl_checksum              97135