Supramolecular dual-synthon in cocrystals of 1-azaanthracene and naphthols: cooperation between hydrogen bonds and cation–π interactions
Yamada, Shinji; Akazawa, Rika; Chida, Moemi; CrystEngComm 27 (2025) 7491–7497; doi:10.1039/D5CE01015B

data_7251160
_publ_section_title
;
 Supramolecular dual-synthon in cocrystals of 1-azaanthracene and
 naphthols: cooperation between hydrogen bonds and cation--\p interactions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7491
_journal_page_last               7497
_journal_paper_doi               10.1039/D5CE01015B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C13 H9 N, C10 H8 O'
_chemical_formula_sum            'C23 H17 N O'
_chemical_formula_weight         323.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-10-23 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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_cell_length_b                   8.1437(2)
_cell_length_c                   34.9190(9)
_cell_measurement_reflns_used    16484
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.71
_cell_volume                     3391.25(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0561
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            48182
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.179
_diffrn_reflns_theta_min         4.490
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1810
_reflns_number_total             3088
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           AA-NAPH-1
_cod_depositor_comments
'Adding full bibliography for 7251160--7251164.cif.'
_cod_original_cell_volume        3391.25(16)
_cod_database_code               7251160
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