Biomimetic O-demethylation at a copper(ii) center with imine ligand: a structural and computational study
Nowicka, Daria; Garbaczewski, Karol; Consiglio, Giuseppe; Forte, Giuseppe; Kubicki, Maciej; Łuczak, Teresa; Patroniak, Violetta; Gorczyński, Adam; New Journal of Chemistry 50 (2026) 3843–3856; doi:10.1039/D5NJ04478B

data_7064248
_publ_section_title
;
 Biomimetic O-demethylation at a copper(ii) center with imine ligand: a
 structural and computational study
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3843
_journal_page_last               3856
_journal_paper_doi               10.1039/D5NJ04478B
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety
;
C35 H38 Cl Cu2 N8 O7, Cl O4, 2(C H4 O), O
;
_chemical_formula_sum            'C37 H46 Cl2 Cu2 N8 O14'
_chemical_formula_weight         1024.80
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_audit_update_record
;
2024-03-01 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
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_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
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_diffrn_ambient_environment      N~2~
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
_exptl_crystal_F_000             2112
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_refine_diff_density_max         0.997
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+4.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1308
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_reflns_number_gt                8481
_reflns_number_total             9267
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           C3
_cod_depositor_comments
'Adding full bibliography for 7064242--7064248.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064248
_shelx_res_checksum              80958
_shelx_hkl_checksum              65221