Pincer CNN Ruthenium(II) Complexes with Oxygen-Containing Ligands (O2CR, OAr, OR, OSiR3, O3SCF3): Synthesis, Structure, and Catalytic Activity in Fast Transfer Hydrogenation
Baratta, Walter; Ballico, Maurizio; Del Zotto, Alessandro; Herdtweck, Eberhardt; Magnolia, Santo; Peloso, Riccardo; Siega, Katia; Toniutti, Micaela; Zangrando, Ennio; Rigo, Pierluigi; Organometallics 28 (2009) 4421–; doi:10.1021/om900274r

data_4069553
_publ_section_title
;
 Pincer CNN Ruthenium(II) Complexes with Oxygen-Containing Ligands (O2CR,
 OAr, OR, OSiR3, O3SCF3): Synthesis, Structure, and Catalytic Activity in
 Fast Transfer Hydrogenation
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4421
_journal_paper_doi               10.1021/om900274r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C43 H44 N2 O2 P2 Ru, 1.5(C6 H6)'
_chemical_formula_sum            'C52 H53 N2 O2 P2 Ru'
_chemical_formula_weight         900.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.26(3)
_cell_angle_beta                 72.34(2)
_cell_angle_gamma                66.90(3)
_cell_formula_units_Z            2
_cell_length_a                   11.815(4)
_cell_length_b                   13.204(4)
_cell_length_c                   17.016(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2326.1(13)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0583
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35379
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.3042
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             938
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                5902
_reflns_number_total             10080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900274r_si_002.cif
_cod_data_source_block           wb2
_cod_original_cell_volume        2326.2(12)
_cod_database_code               4069553