Sn,P-coordinated Ru cation: A robust catalyst for aerobic oxidations of benzylamine and benzyl alcohol
Jambor, Roman; Aman, Michal; Dostál, Libor; R°užička, Aleš; Tydlitat, Jiri; Beckmann, Jens; Turek, Jan; Chemical Communications  (2021) –; doi:10.1039/D1CC06173A

data_7129232
_publ_section_title
;
 Sn,P-coordinated Ru cation: A robust catalyst for aerobic oxidations of
 benzylamine and benzyl alcohol
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06173A
_journal_year                    2021
_chemical_formula_moiety         'C44 H49 I2 N2 P Ru Sn, 2(C6 H6)'
_chemical_formula_sum            'C56 H61 I2 N2 P Ru Sn'
_chemical_formula_weight         1266.59
_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-2017/1
_audit_update_record
;
2020-10-30 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                85.037(3)
_cell_angle_beta                 79.518(3)
_cell_angle_gamma                85.220(3)
_cell_formula_units_Z            4
_cell_length_a                   13.6053(8)
_cell_length_b                   18.8739(10)
_cell_length_c                   20.0434(12)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     5030.0(5)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            199430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.697
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.129
_refine_diff_density_max         4.061
_refine_diff_density_min         -7.202
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.00093(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         35932
_refine_ls_number_restraints     1127
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.1065
_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^)+(0.0142P)^2^+159.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19899
_reflns_number_total             35932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06173a2.cif
_cod_data_source_block           rj190125Ru1
_cod_database_code               7129232
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.619
;
_shelx_res_checksum              67569
_shelx_hkl_checksum              70186
_shelx_fab_checksum              64722