Are thiophenol based small molecular weight nickel complexes sufficient mimics of the NiSOD enzyme?
Diószegi, Róbert; May, Nóra V; Fábián, István; Lihi, Norbert; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11434–11443; doi:10.1039/d5dt01180a

data_7718977
_publ_section_title
;
 Are thiophenol based small molecular weight nickel complexes sufficient
 mimics of the NiSOD enzyme?
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11434
_journal_page_last               11443
_journal_paper_doi               10.1039/d5dt01180a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C76 H46 N12 Na4 Ni4 O13 S8, 2(C4 O)'
_chemical_formula_sum            'C84 H46 N12 Na4 Ni4 O15 S8'
_chemical_formula_weight         2046.634
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     geom
_atom_sites_solution_secondary   geom
_audit_creation_date             2024-02-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-03 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.115(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4372(18)
_cell_length_b                   18.2654(8)
_cell_length_c                   33.6006(8)
_cell_measurement_reflns_used    113281
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      25.355
_cell_measurement_theta_min      3.045
_cell_volume                     10047.8(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            192190
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9968
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.984
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             4164.809
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.3904
_refine_diff_density_min         -0.7594
_refine_diff_density_rms         0.1855
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             6.6256
_refine_ls_goodness_of_fit_ref   1.0536
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9169
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.0393
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+259.7328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2290
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -40
_reflns_number_gt                8020
_reflns_number_total             9169
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01180a2.cif
_cod_data_source_block           nipypsh4_I2pa
_cod_depositor_comments          'Adding full bibliography for 7718977.cif.'
_cod_database_code               7718977
_olex2_refinement_description
;
1. Restrained distances
 O5-C1b
 1.41 with sigma of 0.02
 O5-C1c
 1.42 with sigma of 0.02
 C1a-C1b
 1.48 with sigma of 0.02
 C1c-C1d
 1.5 with sigma of 0.02
 O5-C1a = O5-C1d
 2.37 with sigma of 0.04
 C1a-C1b \\sim C1c-C1d
 with sigma of 0.02
 O5-C1b \\sim O5-C1c
 with sigma of 0.02
 C1a-O5 \\sim O5-C1d
 with sigma of 0.04
 O5-C1b \\sim O5a-C1f
 with sigma of 0.02
 O5-C1c \\sim O5a-C39
 with sigma of 0.02
 C1a-C1b \\sim C1g-C1f
 with sigma of 0.02
 C1c-C1d \\sim C39-C1e
 with sigma of 0.02
 O5-C1a \\sim O5a-C1g
 with sigma of 0.04
 O5-C1d \\sim O5a-C1e
 with sigma of 0.04
 C1b-C1c \\sim C1f-C39
 with sigma of 0.04
2. Rigid bond restraints
 O9, O8, Na3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim C1a \\sim C1b \\sim C1c \\sim C1d: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1f \\sim C1e \\sim C39 \\sim O5a \\sim C1g \\sim C1a \\sim O5 \\sim C1b \\sim
C1c \\sim C1d: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 O5, C1a, C1b, C1c, C1d
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1f, C1e, C39, O5a, C1g, C1a, O5, C1b, C1c, C1d
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1e)=Sof(C39)=Sof(O5a)=Sof(C1f)=Sof(C1g)=1-FVAR(1)
 Sof(O5)=Sof(C1a)=Sof(C1b)=Sof(C1c)=Sof(C1d)=FVAR(1)
 Fixed Sof: Na3(0.5) H6a(0.5) H6b(0.5) O9(0.5) O8(0.5)
6.a Rotating group:
 O6(H6a,H6b)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C10(H10), C37(H37), C9(H9), C18(H18), C29(H29), C35(H35),
 C11(H11), C2(H2), C34(H34), C30(H30), C16(H16), C36(H36), C28(H28), C5(H5),
 C21(H21), C22(H22), C3(H3), C24(H24), C4(H4), C23(H23)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'