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_7247226
_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            'C41 H40 Cl N6 Ni O7'
_chemical_formula_weight         822.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.26(3)
_cell_angle_beta                 96.87(3)
_cell_angle_gamma                109.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.101(5)
_cell_length_b                   14.304(7)
_cell_length_c                   15.831(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2111.0(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2046
_diffrn_reflns_av_unetI/netI     0.2822
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.465
_diffrn_reflns_theta_min         1.316
_exptl_absorpt_coefficient_mu    5.033
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_F_000             1340
_refine_diff_density_max         2.487
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 2407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         21408
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.2917
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          2.986
_refine_ls_shift/su_mean         0.172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3222
_refine_ls_wR_factor_ref         0.3963
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                7429
_reflns_number_total             21408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04834a2.cif
_cod_data_source_block           NSI_MPTA_145_0m
_cod_depositor_comments
;

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Cl N Ni O'
_cod_original_formula_weight         137.19
_cod_original_formula_units_Z            20
_cod_original_cell_volume        2110.9(19)
_cod_database_code               7247226
_shelxl_version_number           2014-3
_shelx_res_checksum              53526