Mononuclear nickel(ii)–flavonolate complexes of tetradentate tripodal 4N ligands as structural and functional models for quercetin 2,4-dioxygenase: structures, spectra, redox and dioxygenase activity
Ajaykamal, Tamilarasan; Palaniandavar, Mallayan; RSC Advances 13 (2023) 24674–24690; doi:10.1039/D3RA04834A

data_7247227
_publ_section_title
;
 Mononuclear nickel(ii)--flavonolate complexes of tetradentate tripodal 4N
 ligands as structural and functional models for quercetin
 2,4-dioxygenase: structures, spectra, redox and dioxygenase activity
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              24674
_journal_page_last               24690
_journal_paper_doi               10.1039/D3RA04834A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C33 H27 Cl N4 Ni O9'
_chemical_formula_weight         717.74
_chemical_name_common            'Ni-tpa-fla, [Ni(L2)(fla)]ClO4,'
_chemical_name_systematic        '[Ni(tpa)(fla)]ClO4'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-10-19 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
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_cell_volume                     1655.5(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1594
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_diffrn_reflns_limit_h_max       11
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_exptl_absorpt_coefficient_mu    0.727
_exptl_crystal_colour            Blue
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_exptl_crystal_description       Needle
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3OH/CH3CN'
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.039
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_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.3004
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_reflns_number_gt                3242
_reflns_number_total             8610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04834a2.cif
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_cod_original_cell_volume        1655.6(6)
_cod_database_code               7247227
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19438