New Insight into the Reactivity of Pyridine-Functionalized Phosphine Complexes of Ruthenium(II) with Respect to Olefin Metathesis and Transfer Hydrogenation
Mothes, Emmanuelle; Sentets, Stephane; Luquin, Maria Asuncion; Mathieu, René; Lugan, Noël; Lavigne, Guy; Organometallics 27 (2008) 1193–; doi:10.1021/om7012106

data_4071020
_publ_section_title
;
 New Insight into the Reactivity of Pyridine-Functionalized Phosphine
 Complexes of Ruthenium(II) with Respect to Olefin Metathesis and Transfer
 Hydrogenation
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1193
_journal_paper_doi               10.1021/om7012106
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H36 Cl2 N2 P2 Ru, C H2 Cl2 '
_chemical_formula_sum            'C39 H38 Cl4 N2 P2 Ru'
_chemical_formula_weight         839.52
_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_date             2006-09-25T16:49:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.390(19)
_cell_angle_beta                 80.520(15)
_cell_angle_gamma                86.84(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6100(15)
_cell_length_b                   12.953(3)
_cell_length_c                   13.1890(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     1915.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20590
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_correction_T_min  0.6697
_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_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.5201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                6001
_reflns_number_total             7004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7012106-file004.cif
_cod_data_source_block           complex_31a
_cod_original_formula_sum        'C39 H38 Cl4 N2 P2 Ru '
_cod_database_code               4071020