Dual utility of a single diphosphine‒ruthenium complex: a precursor for new complexes and, a pre-catalyst for transfer-hydrogenation and Oppenauer oxidation
Mukherjee, Aparajita; Bhattacharya, Samaresh; RSC Advances 11 (2021) 15617–15631; doi:10.1039/D1RA01594J

data_7242734
_publ_section_title
;
 Dual utility of a single diphosphine--ruthenium complex: a precursor for
 new complexes and, a pre-catalyst for transfer-hydrogenation and
 Oppenauer oxidation
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              15617
_journal_page_last               15631
_journal_paper_doi               10.1039/D1RA01594J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C46 H34 N4 O2 P2 Ru'
_chemical_formula_weight         837.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-01 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.246(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5311(5)
_cell_length_b                   21.0156(8)
_cell_length_c                   16.2155(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3918.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64543
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.526
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parrallelepiped
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.393
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                5591
_reflns_number_total             9009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra01594j2.cif
_cod_data_source_block           sb_am4_14oct_0m
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7242734