Coordination Chemistry and Catalytic Activity of Ruthenium Complexes of Terdentate Phosphorus−Nitrogen−Phosphorus (PNP) and Bidentate Phosphorus−Nitrogen (PNH) Ligands
Rahman, Mohammed S.; Prince, Paul D.; Steed, Jonathan W.; Hii, King Kuok (Mimi); Organometallics 21 (2002) 4927–; doi:10.1021/om0201314

data_4076851
_publ_section_title
;
 Coordination Chemistry and Catalytic Activity of Ruthenium Complexes of
 Terdentate Phosphorus&#x2212;Nitrogen&#x2212;Phosphorus (PNP) and
 Bidentate Phosphorus&#x2212;Nitrogen (PNH) Ligands
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4927
_journal_paper_doi               10.1021/om0201314
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C42 H44 Cl2 N2 P2 Ru'
_chemical_formula_weight         810.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                97.173(4)
_cell_angle_beta                 107.402(4)
_cell_angle_gamma                110.999(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9686(6)
_cell_length_b                   12.1947(8)
_cell_length_c                   16.7431(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1926.2(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed (Barbour 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.1691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9369
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.457
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.9003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                4349
_reflns_number_total             6748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0201314.cif
_cod_data_source_block           d:\structs\a1paul\ppmoh\ppmoh
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076851