Ruthenium PNN(O) Complexes: Cooperative Reactivity and Application as Catalysts for Acceptorless Dehydrogenative Coupling Reactions
de Boer, Sandra Y.; Korstanje, Ties J.; La Rooij, Stefan R.; Kox, Rogier; Reek, Joost N. H.; van der Vlugt, Jarl Ivar; Organometallics 36 (2017) 1541–; doi:10.1021/acs.organomet.7b00111

data_4087276
_publ_section_title
;
 Ruthenium PNN(O) Complexes: Cooperative Reactivity and Application as
 Catalysts for Acceptorless Dehydrogenative Coupling Reactions
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1541
_journal_paper_doi               10.1021/acs.organomet.7b00111
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C22 H31 Cl N3 O2 P Ru'
_chemical_formula_weight         536.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.685(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0476(3)
_cell_length_b                   13.0268(4)
_cell_length_c                   18.8205(6)
_cell_measurement_reflns_used    177
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0796
_cell_measurement_theta_min      8.8147
_cell_volume                     2451.26(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_min         2.679
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6516
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0250P)^2^+2.6577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4768
_reflns_number_total             6151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00111_si_003.cif
_cod_data_source_block           SYB587_real_0m_a
_cod_database_code               4087276
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32667
_shelx_hkl_checksum              7197