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_7718832
_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            'C34 H42 Cu2 N6 Na4 O26'
_chemical_formula_weight         1169.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.206(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.306(3)
_cell_length_b                   7.5244(13)
_cell_length_c                   18.238(4)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      2.52
_cell_volume                     2214.8(7)
_computing_data_collection       'Bruker AXS Inc. (2018) APEX3 (Version 2018.9)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1782
_diffrn_reflns_av_unetI/netI     0.2112
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22216
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         1.809
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 1148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0783
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                4023
_reflns_number_total             7382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01037c2.cif
_cod_data_source_block           CCDC2083644
_cod_depositor_comments
'Adding full bibliography for 7718832--7718833.cif.'
_cod_original_cell_volume        2214.7(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7718832
_shelx_shelxl_version_number     2014/7
_shelxl_version_number           2014-3
_shelx_res_checksum              22746
_shelx_hkl_checksum              82882
_publcif_funding_html
;
;