[Ru(eta3-2-C3H4Me)(CO)(dppf)][SbF6]: a mononuclear 16e - ruthenium(II) catalyst for propargylic substitution and isomerization of HC[triple bond]CCPh2(OH).
Cadierno, Victorio; Díez, Josefina; García-Garrido, Sergio E; Gimeno, José; Chemical communications (Cambridge, England)  (2004) 2716–2717; doi:10.1039/b410812d

data_7113394
_publ_section_title
;
 [Ru(eta3-2-C3H4Me)(CO)(dppf)][SbF6]: a mononuclear 16e - ruthenium(II)
 catalyst for propargylic substitution and isomerization of HC[triple
 bond]CCPh2(OH).
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2716
_journal_page_last               2717
_journal_paper_doi               10.1039/b410812d
_journal_year                    2004
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C47 H42 F6 Fe1 N1 O1 P2 Ru1 Sb1'
_chemical_formula_sum            'C47 H42 F6 Fe N O P2 Ru Sb'
_chemical_formula_weight         1091.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 104.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.884(11)
_cell_length_b                   30.69(6)
_cell_length_c                   13.706(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     4431(10)
_computing_cell_refinement       'CRYSDA (Beurskens et al, 1996)'
_computing_data_collection
;
Nonius CAD-4 Diffractometer Control Sofware. Data collection with
profile analysis over all reflections (Lehman and Larsen, 1974;
Grant and Gabe, 1978)
;
_computing_data_reduction        'THE REFLEX (local program)'
_computing_molecular_graphics    'Platon (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w-2\Q
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9152
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        7.10
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Nonius CAD4 single crystal diffractometer.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+6.0777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                4626
_reflns_number_total             8687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410812d.txt
_cod_data_source_block           5
_cod_database_code               7113394