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_7063932
_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            'C27.5 H16 Cl5 N2 O0.5 Zn'
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_audit_update_record
;
2025-07-09 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
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_diffrn_detector_area_resol_mean 10.0000
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_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            red
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+115.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3466
_reflns_number_total             3846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01550b2.cif
_cod_data_source_block           A_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063931--7063935.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C27.50 H16 Cl5 N2 O0.50 Zn'
_cod_database_code               7063932
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.758
_oxdiff_exptl_absorpt_empirical_full_max 1.372
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              61445