Ruthenium Azocarboxamide Half-Sandwich Complexes: Influence of the Coordination Mode on the Electronic Structure and Activity in Base-Free Transfer Hydrogenation Catalysis
Sommer, Michael G.; Marinova, Sofiya; Krafft, Michael J.; Urankar, Damijana; Schweinfurth, David; Bubrin, Martina; Košmrlj, Janez; Sarkar, Biprajit; Organometallics 35 (2016) 2840–; doi:10.1021/acs.organomet.6b00424

data_4088775
_publ_section_title
;
 Ruthenium Azocarboxamide Half-Sandwich Complexes: Influence of the
 Coordination Mode on the Electronic Structure and Activity in Base-Free
 Transfer Hydrogenation Catalysis
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2840
_journal_paper_doi               10.1021/acs.organomet.6b00424
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C22 H24 Cl N4 O Ru, F6 P'
_chemical_formula_sum            'C22 H24 Cl F6 N4 O P Ru'
_chemical_formula_weight         641.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.098(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1561(13)
_cell_length_b                   14.4015(16)
_cell_length_c                   14.2142(15)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.72
_cell_volume                     2418.5(4)
_computing_cell_refinement       'Bruker APEX II Software Suite, 2008'
_computing_data_collection       'Bruker APEX II Software Suite, 2008'
_computing_data_reduction        'Bruker APEX II Software Suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'Omega + Phi 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  0.1247
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2831
_reflns_number_total             4304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00424_si_002.cif
_cod_data_source_block           ac83
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088775