Direct O<sub>2</sub> mediated oxidation of a Ni(II)N<sub>3</sub>O structural model complex for the active site of nickel acireductone dioxygenase (Ni-ARD): characterization, biomimetic reactivity, and enzymatic implications.
Kirsch, Kelsey E.; Little, Mary E.; Cundari, Thomas R.; El-Shaer, Emily; Barone, Georgia; Lynch, Vincent M.; Toledo, Santiago A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17852–17863; doi:10.1039/d4dt02538e

data_7717209
_publ_section_title
;
 Direct O<sub>2</sub> mediated oxidation of a Ni(II)N<sub>3</sub>O
 structural model complex for the active site of nickel acireductone
 dioxygenase (Ni-ARD): characterization, biomimetic reactivity, and
 enzymatic implications.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17852
_journal_page_last               17863
_journal_paper_doi               10.1039/d4dt02538e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H37 N3 Ni O3'
_chemical_formula_sum            'C26 H37 N3 Ni O3'
_chemical_formula_weight         498.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.8157(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.61580(14)
_cell_length_b                   15.48907(15)
_cell_length_c                   14.59532(16)
_cell_measurement_reflns_used    20286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2910
_cell_measurement_theta_min      3.9610
_cell_volume                     2513.67(5)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction HyPix6000E Synergy'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24090
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.710
_diffrn_reflns_theta_min         3.976
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0457P)^2^+1.4790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4994
_reflns_number_total             5168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02538e2.cif
_cod_data_source_block           Ni-N3O-acac-SynABS
_cod_depositor_comments
'Adding full bibliography for 7717208--7717210.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717209
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              79808
_shelx_hkl_checksum              64194