The relative impact of ligand flexibility and redox potential on the activity of Cu superoxide dismutase mimics.
Signorella, Sharon; Bruno, Micaela; Frattini, Gianfranco; Palopoli, Claudia M.; Moreno, Diego M.; Pellegri, Nora; Daier, Verónica A; Signorella, Sandra R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4187–4200; doi:10.1039/d4dt03403a

data_7717958
_publ_section_title
;
 The relative impact of ligand flexibility and redox potential on the
 activity of Cu superoxide dismutase mimics.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4187
_journal_page_last               4200
_journal_paper_doi               10.1039/d4dt03403a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H21 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C18 H21 Cl Cu N4 O6'
_chemical_formula_weight         488.38
_chemical_name_systematic
'[N,N'-bis(2-pyridylmethylene)-1,4-butanediamine]copper(II) perchlorate acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic-phasing
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-11-25 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.707(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0578(8)
_cell_length_b                   24.333(3)
_cell_length_c                   12.4664(13)
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.37
_cell_volume                     2088.5(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.479
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+6.4508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2936
_reflns_number_total             3843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03403a2.cif
_cod_data_source_block           MB_C1_B_0m_b
_cod_depositor_comments
'Adding full bibliography for 7717957--7717958.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717958
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              60212
_shelx_hkl_checksum              3092