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_4076849
_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            'C55 H54 Cl6 N P3 Ru'
_chemical_formula_weight         1135.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 106.374(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1873(10)
_cell_length_b                   14.5637(6)
_cell_length_c                   25.5349(15)
_cell_measurement_temperature    100(2)
_cell_volume                     5062.0(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonious 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      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '1.0o phi + omega 70s/o'
_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  0.1302
_diffrn_reflns_av_sigmaI/netI    0.1763
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15463
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.8628
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0036(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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0911
_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^)+(0.0767P)^2^+53.0243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2442
_reflns_number_gt                5421
_reflns_number_total             8721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0201314.cif
_cod_data_source_block           g:\structs\moh164\moh164
_cod_original_sg_symbol_H-M      Monoclinic
_cod_database_code               4076849