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_4076848
_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            'C50 H52 Cl2 N P3 Ru'
_chemical_formula_weight         931.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           P-1
_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                87.473(2)
_cell_angle_beta                 76.456(2)
_cell_angle_gamma                89.987(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5452(3)
_cell_length_b                   18.7436(6)
_cell_length_c                   22.5033(7)
_cell_measurement_temperature    100(2)
_cell_volume                     4319.8(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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '1o phi + omega scans 60s/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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.8836
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00098(14)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         15193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+8.5507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                9699
_reflns_number_total             15193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0201314.cif
_cod_data_source_block           moh162
_cod_original_sg_symbol_H-M      Triclinic
_cod_database_code               4076848