Nickel(II) complexes with covalently attached quinols rely on ligand-derived redox couples to catalyze superoxide dismutation.
Boothe, Robert; Oppelt, Julian; Franke, Alicja; Moore, Jamonica L.; Squarcina, Andrea; Zahl, Achim; Senft, Laura; Kellner, Ina; Awalah, Akudo L.; Bradford, Alisabeth; Obisesan, Segun V.; Schwartz, Dean D.; Ivanović-Burmazović, Ivana; Goldsmith, Christian R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3733–3749; doi:10.1039/d4dt03331k

data_7717897
_publ_section_title
;
 Nickel(II) complexes with covalently attached quinols rely on
 ligand-derived redox couples to catalyze superoxide dismutation.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3733
_journal_page_last               3749
_journal_paper_doi               10.1039/d4dt03331k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C29 H32 N6 Ni O2, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C31 H34 F6 N6 Ni O9 S2'
_chemical_formula_weight         871.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   constr
_audit_update_record
;
2024-10-14 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.662(2)
_cell_length_b                   12.3619(16)
_cell_length_c                   17.649(2)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    180.(2)
_cell_measurement_theta_max      22.4865
_cell_measurement_theta_min      2.3080
_cell_volume                     3635.2(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29809
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details
;
Flack x determined using 1471 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0422P)^2^+1.8874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3992
_reflns_number_total             5216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03331k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7717897--7717898.cif.'
_cod_database_code               7717897