Mechanistic diversity in acetophenone transfer hydrogenation catalyzed by ruthenium iminophosphonamide complexes.
Kalsin, Alexander M.; Peganova, Tatyana A.; Sinopalnikova, Iana S.; Fedyanin, Ivan V.; Belkova, Natalia V.; Deydier, Eric; Poli, Rinaldo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1473–1484; doi:10.1039/c9dt04532e

data_7703056
_publ_section_title
;
 Mechanistic diversity in acetophenone transfer hydrogenation catalyzed by
 ruthenium iminophosphonamide complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1473
_journal_page_last               1484
_journal_paper_doi               10.1039/c9dt04532e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H42 Cl N2 O4 P Ru'
_chemical_formula_sum            'C40 H42 Cl N2 O4 P Ru'
_chemical_formula_weight         782.24
_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           'Modified SHELXL output'
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                86.402(4)
_cell_angle_beta                 84.285(3)
_cell_angle_gamma                74.464(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3234(4)
_cell_length_b                   9.3567(5)
_cell_length_c                   24.2732(13)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.74
_cell_measurement_theta_min      3.66
_cell_volume                     1810.98(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       '\o and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.832
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25523
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.827
_diffrn_reflns_theta_min         3.663
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         25523
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23093
_reflns_number_total             25523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04532e2.cif
_cod_data_source_block           runpn-cy-cl
_cod_depositor_comments
'Adding full bibliography for 7703055--7703056.cif.'
_cod_database_code               7703056
_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              3112