Ruthenium Carbene and Allenylidene Complexes Supported by the Tertiary Amine−Aromatic Diimine Ligand Set: Structural, Spectroscopic, and Theoretical Studies
Wong, Chun-Yuen; Lai, Lo-Ming; Lam, Chi-Yeung; Zhu, Nianyong; Organometallics 27 (2008) 5806–; doi:10.1021/om800592a

data_4072107
_publ_section_title
;
 Ruthenium Carbene and Allenylidene Complexes Supported by the Tertiary
 Amine&#x2212;Aromatic Diimine Ligand Set: Structural, Spectroscopic, and
 Theoretical Studies
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5806
_journal_paper_doi               10.1021/om800592a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C40 H49 F12 N5 O2 P2 Ru'
_chemical_formula_sum            'C40 H49 F12 N5 O2 P2 Ru'
_chemical_formula_weight         1022.85
_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_method           SHELXL-97
_cell_angle_alpha                96.96(3)
_cell_angle_beta                 93.22(3)
_cell_angle_gamma                99.66(3)
_cell_formula_units_Z            2
_cell_length_a                   10.664(2)
_cell_length_b                   13.418(3)
_cell_length_c                   16.109(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2248.7(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.1714
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16959
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                4769
_reflns_number_total             7948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800592a_si_002.cif
_cod_data_source_block           Complex_2
_cod_database_code               4072107