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_7242736
_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            'C49 H40 N2 O4 P2 Ru'
_chemical_formula_weight         883.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -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                76.224(2)
_cell_angle_beta                 79.050(3)
_cell_angle_gamma                84.212(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0627(4)
_cell_length_b                   10.8128(4)
_cell_length_c                   20.1657(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2088.67(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28331
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.492
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.0111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                4371
_reflns_number_total             6870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra01594j2.cif
_cod_data_source_block           sb_am16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7242736