Quantitative substituent effects in nitrogen-containing polycyclic aromatic hydrocarbons: implications for metal ion complexation
Bai, Jinku; Wang, Shuo; Wang, Xin-Yue; Shen, Yun-Jia; Sun, Xin; Li, Zhi-Ao; Chen, Xu-Lang; Gong, Han-Yuan; New Journal of Chemistry 49 (2025) 13699–13704; doi:10.1039/D5NJ01550B

data_7063935
_publ_section_title
;
 Quantitative substituent effects in nitrogen-containing polycyclic
 aromatic hydrocarbons: implications for metal ion complexation
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13699
_journal_page_last               13704
_journal_paper_doi               10.1039/D5NJ01550B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C28 H12.5 Cl0.5 F6 N2'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-09 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
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_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        67.684
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_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.664
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0732
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_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^)+(0.0786P)^2^+0.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3255
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01550b2.cif
_cod_data_source_block           A_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7063931--7063935.cif.'
_cod_original_formula_sum        'C28 H12.50 Cl0.50 F6 N2'
_cod_database_code               7063935
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.577
_oxdiff_exptl_absorpt_empirical_full_max 1.962
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              94039