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_7064247
_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         'C36 H40 Cl2 Cu N8 O8, C H4 O'
_chemical_formula_sum            'C37 H44 Cl2 Cu N8 O9'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-07-12 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_detector                 'CCD plate'
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_diffrn_reflns_av_unetI/netI     0.0225
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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 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_refine_diff_density_max         1.160
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+4.6621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7345
_reflns_number_total             8136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04478b2.cif
_cod_data_source_block           C6
_cod_depositor_comments
'Adding full bibliography for 7064242--7064248.cif.'
_cod_original_cell_volume        3931.15(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064247
_shelx_res_checksum              48659
_shelx_hkl_checksum              1653