Hydrogenation/dehydrogenation of N-heterocycles catalyzed by ruthenium complexes based on multimodal proton-responsive CNN(H) pincer ligands.
Sánchez, Práxedes; Hernández-Juárez, Martín; Rendón, Nuria; López-Serrano, Joaquín; Santos, Laura L.; Álvarez, Eleuterio; Paneque, Margarita; Suárez, Andrés; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9583–9587; doi:10.1039/d0dt02326d

data_7704798
_publ_section_title
;
 Hydrogenation/dehydrogenation of N-heterocycles catalyzed by ruthenium
 complexes based on multimodal proton-responsive CNN(H) pincer ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9583
_journal_page_last               9587
_journal_paper_doi               10.1039/d0dt02326d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45 H44 N4 O P Ru, B F4, 2(C H4 O)'
_chemical_formula_sum            'C47 H52 B F4 N4 O3 P Ru'
_chemical_formula_weight         939.77
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                70.0200(10)
_cell_angle_beta                 80.3220(10)
_cell_angle_gamma                89.7150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4403(2)
_cell_length_b                   14.1416(2)
_cell_length_c                   15.3495(2)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.31
_cell_volume                     2296.93(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0152
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8314
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+3.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7889
_reflns_number_total             8314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02326d3.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7704797--7704798.cif.'
_cod_database_code               7704798
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              89116