Blue to yellow-emitting neutral Cu(i) complexes with μ-bridging 1,2,4-triazole: synthesis, photophysical characterization and DFT calculations
Ferraro, Valentina; Gan, Xuemin; Rehak, Florian R.; Ralle, Philipp; Nieger, Martin; Steffen, Andreas; Klopper, Wim; Bräse, Stefan; New Journal of Chemistry 49 (2025) 12468–12475; doi:10.1039/D5NJ01056J

data_7063750
_publ_section_title
;
 Blue to yellow-emitting neutral Cu(i) complexes with \m-bridging
 1,2,4-triazole: synthesis, photophysical characterization and DFT
 calculations
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12468
_journal_page_last               12475
_journal_paper_doi               10.1039/D5NJ01056J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C44 H40 Cu2 F4 N8 P2, H2 O'
_chemical_formula_sum            'C44 H42 Cu2 F4 N8 O P2'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
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_diffrn_measurement_method       'rotation in \f and \w, 1\%, shutterless'
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'INCOATEC microfocus sealed tube'
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0644
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.7368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3693
_reflns_number_total             4393
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7063748--7063752.cif.'
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_shelx_hkl_checksum              19672
_shelx_fab_checksum              67363