Terdentate RuX(CNN)(PP) (X = Cl, H, OR) Complexes: Synthesis, Properties, and Catalytic Activity in Fast Transfer Hydrogenation
Baratta, Walter; Bosco, Marco; Chelucci, Giorgio; Del Zotto, Alessandro; Siega, Katia; Toniutti, Micaela; Zangrando, Ennio; Rigo, Pierluigi; Organometallics 25 (2006) 4611–; doi:10.1021/om060408q

data_4075616
_publ_section_title
;
 Terdentate RuX(CNN)(PP) (X = Cl, H, OR) Complexes:&#x00A0; Synthesis,
 Properties, and Catalytic Activity in Fast Transfer Hydrogenation
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4611
_journal_paper_doi               10.1021/om060408q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C44 H47 Cl N2 P2 Ru'
_chemical_formula_sum            'C44 H47 Cl N2 P2 Ru'
_chemical_formula_weight         802.30
_chemical_name_systematic
;
 (2-phenyl-6-(2-amino-(3',3'-dimethyl)-propyl)pyridine,C,N,N')-
 [1,4-bis(diphenylphosphino)-buthane,P,P']chloro-ruthenium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.047(3)
_cell_length_b                   15.900(3)
_cell_length_c                   21.476(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4113.7(16)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47070
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.8179
_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    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                9416
_reflns_number_total             10978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060408qsi20060512_125514.cif
_cod_data_source_block           ud27
_cod_database_code               4075616