Stoichiometric and Catalytic Cross Dimerization between Conjugated Dienes and Conjugated Carbonyls by a Ruthenium(0) Complex: Straightforward Access to Unsaturated Carbonyl Compounds by an Oxidative Coupling Mechanism
Hirano, Masafumi; Arai, Yasutomo; Hamamura, Yuka; Komine, Nobuyuki; Komiya, Sanshiro; Organometallics 31 (2012) 4006–; doi:10.1021/om300234d

data_4078299
_publ_section_title
;
 Stoichiometric and Catalytic Cross Dimerization between Conjugated Dienes
 and Conjugated Carbonyls by a Ruthenium(0) Complex: Straightforward
 Access to Unsaturated Carbonyl Compounds by an Oxidative Coupling
 Mechanism
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              4006
_journal_paper_doi               10.1021/om300234d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C22 H35 N O2 Ru'
_chemical_formula_sum            'C22 H35 N O2 Ru'
_chemical_formula_weight         446.59
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.084(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.246(5)
_cell_length_b                   14.126(5)
_cell_length_c                   21.015(8)
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     4223(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32366
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            paleYellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.072
_refine_diff_density_max         3.060
_refine_diff_density_min         -2.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^+113.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                6621
_reflns_number_total             9669
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300234d_si_001.cif
_cod_data_source_block           3ea
_cod_database_code               4078299