Aerobic oxidation of primary benzylic amines to amides and nitriles catalyzed by ruthenium carbonyl clusters carrying N,O-bidentate ligands.
Yan, Xinlong; Dong, Qing; Li, Ying; Meng, Lizhen; Hao, Zhiqiang; Han, Zhangang; Lu, Guo-Liang; Lin, Jin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3480–3487; doi:10.1039/d0dt00045k

data_7703547
_publ_section_title
;
 Aerobic oxidation of primary benzylic amines to amides and nitriles
 catalyzed by ruthenium carbonyl clusters carrying N,O-bidentate ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3480
_journal_page_last               3487
_journal_paper_doi               10.1039/d0dt00045k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H18 Br2 N2 O10 Ru3'
_chemical_formula_weight         1077.52
_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           SHELXL-2014/7
_audit_update_record
;
2016-09-13 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.5840(10)
_cell_angle_beta                 74.3200(10)
_cell_angle_gamma                67.5180(10)
_cell_formula_units_Z            2
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_cell_length_b                   12.4570(6)
_cell_length_c                   16.0614(8)
_cell_measurement_reflns_used    2318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.01
_cell_volume                     1762.10(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24809
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.281
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.5636
_exptl_absorpt_correction_T_min  0.3812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.0441(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+1.4560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7490
_reflns_number_total             8654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00045k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703547--7703549.cif.'
_cod_database_code               7703547
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5721