Nucleophilic Addition Reactions to Allenylidene Complexes of Ruthenium Bearing Hemilabile P,N Ligands: Isolation of the Vinylcarbene Complex [Cp*Ru═CHCH═CPh2(iPr2PNHPy)][PF6]
Hyder, Iqbal; Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Organometallics 30 (2011) 726–; doi:10.1021/om101013j

data_4063888
_publ_section_title
;
 Nucleophilic Addition Reactions to Allenylidene Complexes of Ruthenium
 Bearing Hemilabile P,N Ligands: Isolation of the Vinylcarbene Complex
 [Cp*Ru&#x2550;CHCH&#x2550;CPh2(iPr2PNHPy)][PF6]
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              726
_journal_paper_doi               10.1021/om101013j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C42 H57 N3 P Ru, F6 P'
_chemical_formula_sum            'C42 H57 F6 N3 P2 Ru'
_chemical_formula_weight         880.92
_chemical_name_common
;
[(\h^5^-C~5~Me~5~)Ru{=C(NHC~6~H~11~)CH=CPh~2~}
{\k^2^ P,N-^i^Pr~2~PNH(C~5~H~4~N)}][PF~6~]
;
_chemical_name_systematic
;
{1-(cyclohexylamine)-3,3-diphenyl-prop-2-en-1-ylidene}{(diisopropyl-phosphanyl)-
(pyridin-2-yl)-amine-\k^2^-P,N}-(pentahapto-cyclopentadienyl)--ruthenium(II) 
hexafluorophosphate
;
_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                 103.2970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9687(7)
_cell_length_b                   20.5188(15)
_cell_length_c                   20.0257(14)
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.061
_cell_measurement_theta_min      2.243
_cell_volume                     3986.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Farrugia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27810
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0312P)^2^+10.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                6697
_reflns_number_total             7051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101013j_si_002.cif
_cod_data_source_block           pv0702
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063888