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_7713391
_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         'C27 H27 Co N4 O2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C28 H29 Cl2 Co F6 N4 O2 P'
_chemical_formula_weight         728.35
_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                103.291(2)
_cell_angle_beta                 95.981(2)
_cell_angle_gamma                113.429(2)
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_cell_length_a                   10.4596(6)
_cell_length_b                   12.6026(7)
_cell_length_c                   13.7868(9)
_cell_measurement_reflns_used    6953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.120
_cell_measurement_theta_min      2.175
_cell_volume                     1583.44(17)
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76149
_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         27.120
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6712
_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
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_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1222P)^2^+1.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6036
_reflns_number_total             6953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00833a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7713391
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              18234