Dicopper(II) metallacyclophanes featuring acridine-based spacers: long-range magnetic coupling and selective catalytic oxidation of hydroquinone.
Kalinke, Lucas Hoffmann Greghi; Souza, Maria Clara Orioli Emidio; Romanholo, Pedro Victor Valadares; Souza, Jackson Junior Santos de; Roveda, Jr, Antonio Carlos; Machado, Sergio Antonio Spinola; Valdo, Ana Karoline Silva Mendanha; Martins, Felipe Terra; Rabelo, Renato; Cano, Joan; Lloret, Francesc; Julve, Miguel; Sgobbi, Livia Flório; Cangussu, Danielle; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10097–10110; doi:10.1039/d5dt01037c

data_7718833
_publ_section_title
;
 Dicopper(II) metallacyclophanes featuring acridine-based spacers:
 long-range magnetic coupling and selective catalytic oxidation of
 hydroquinone.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10097
_journal_page_last               10110
_journal_paper_doi               10.1039/d5dt01037c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C98 H168 Cu2 N10 O17'
_chemical_formula_weight         1885.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.114(4)
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_cell_angle_gamma                106.417(4)
_cell_formula_units_Z            2
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_cell_length_b                   21.201(3)
_cell_length_c                   22.382(3)
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_computing_data_collection       'Bruker AXS Inc. (2018) APEX3 (Version 2018.9)'
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'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_detector_type            'Bruker PHOTON II CPA'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.447
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_diffrn_reflns_theta_min         0.970
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
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_exptl_crystal_F_000             2040
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_exptl_crystal_size_min          0.110
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8533
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+14.5942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6276
_reflns_number_total             8533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01037c2.cif
_cod_data_source_block           CCDC2207096
_cod_depositor_comments
'Adding full bibliography for 7718832--7718833.cif.'
_cod_original_cell_volume        5416.0(13)
_cod_database_code               7718833
_shelxl_version_number           2014-3
_shelx_res_checksum              23232
_shelx_hkl_checksum              54237
_publcif_funding_html
;
;