Mechanistic Investigation of the Aerobic Oxidation of 2-pyridylacetate Coordinated to a Ru(II) Polypyridyl Complex
Fernandes Sousa, Sinval; Ertem, Mehmed Z.; Faustino, Leandro A.; Machado, Antonio; Concepcion, Javier; da Silva Maia, Pedro Ivo; Patrocinio, Antonio Otavio; Dalton Transactions  (2021) –; doi:10.1039/D1DT02461B

data_7708454
_publ_section_title
;
 Mechanistic Investigation of the Aerobic Oxidation of 2-pyridylacetate
 Coordinated to a Ru(II) Polypyridyl Complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02461B
_journal_year                    2021
_chemical_formula_moiety         'C27 H20 N5 O3 Ru, F6 P'
_chemical_formula_sum            'C27 H20 F6 N5 O3 P Ru'
_chemical_formula_weight         708.52
_chemical_name_common            '[Ru(bipy)2(Acpy)]PF6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-06-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.3840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.0634(5)
_cell_length_b                   14.3894(3)
_cell_length_c                   18.5070(7)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.62
_cell_volume                     5403.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker 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  0.0247
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20493
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.735
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0511P)^2^+7.4336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4723
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02461b1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708454
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              70259
_shelx_hkl_checksum              66798