Flavonol dioxygenation catalysed by cobalt(II) complexes supported with 3N(COO) and 4N donor ligands: a comparative study to assess the carboxylate effects on quercetin 2,4-dioxygenase-like reactivity
Podder, Nirmalya; Saha, Anannya; Barman, Suman K.; Mandal, Sukanta; Dalton Transactions  (2023) –; doi:10.1039/D3DT00833A

data_7713392
_publ_section_title
;
 Flavonol dioxygenation catalysed by cobalt(II) complexes supported with
 3N(COO) and 4N donor ligands: a comparative study to assess the
 carboxylate effects on quercetin 2,4-dioxygenase-like reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00833A
_journal_year                    2023
_chemical_formula_moiety         'C40 H33 Co N4 O3, Cl O4, 1.5(H2 O)'
_chemical_formula_sum            'C40 H36 Cl Co N4 O8.5'
_chemical_formula_weight         803.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.25(2)
_cell_angle_beta                 104.03(2)
_cell_angle_gamma                105.307(18)
_cell_formula_units_Z            2
_cell_length_a                   11.329(9)
_cell_length_b                   12.326(10)
_cell_length_c                   15.020(12)
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.428
_cell_measurement_theta_min      2.084
_cell_volume                     1946(3)
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint Plus'
_computing_molecular_graphics    'Mercury 2020.3.0'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30844
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.084
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0536
_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^)+(0.1011P)^2^+0.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5901
_reflns_number_total             7959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00833a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H66 Cl2 Co2 N8 O17'
_cod_original_formula_weight         1600.16
_cod_original_formula_moiety         '2(C40 H33 Co N4 O3), 2(Cl O4), 3(O)'
_cod_original_formula_units_Z            1
_cod_database_code               7713392
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              60684