Cyclometalated C^N diphosphine ruthenium catalysts for Oppenauer-type oxidation/transfer hydrogenation reactions and cytotoxic activity
Alessi, Dario; Del Mestre, Pierfrancesco; Aneggi, Eleonora; Ballico, Maurizio; Beltrami, Antonio P.; Busato, Marta; Cesselli, Daniela; Heidecker, Alexandra A.; Zuccaccia, Daniele; Baratta, Walter; Catalysis Science & Technology 13 (2023) 5267–5279; doi:10.1039/D3CY00676J

data_1569683
_publ_section_title
;
 Cyclometalated C^N diphosphine ruthenium catalysts for Oppenauer-type
 oxidation/transfer hydrogenation reactions and cytotoxic activity
;
_journal_issue                   18
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5267
_journal_page_last               5279
_journal_paper_doi               10.1039/D3CY00676J
_journal_volume                  13
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C43 H39 N O2 P2 Ru'
_chemical_formula_sum            'C43 H39 N O2 P2 Ru'
_chemical_formula_weight         764.76
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-04-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.902(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.656(5)
_cell_length_b                   9.7750(17)
_cell_length_c                   25.141(4)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.1767
_cell_measurement_theta_min      2.4345
_cell_volume                     6973(2)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            188606
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.436
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0501
_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^)+39.9662P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7248
_reflns_number_total             8003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3cy00676j2.cif
_cod_data_source_block           mo_barwa37_0m_a
_cod_depositor_comments
'Adding full bibliography for 1569680--1569683.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569683
_shelx_res_checksum              67539