Stoichiometric Carbon‒Carbon Bond Forming Reaction of 1,3-Diene with 1,2-Diene in a Ruthenium(0) Complex
Hirano, Masafumi; Okamoto, Takuya; Komine, Nobuyuki; Komiya, Sanshiro; Organometallics 31 (2012) 4639–; doi:10.1021/om300326q

data_4078692
_publ_section_title
;
 Stoichiometric Carbon--Carbon Bond Forming Reaction of 1,3-Diene with
 1,2-Diene in a Ruthenium(0) Complex
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4639
_journal_paper_doi               10.1021/om300326q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C20 H30 O2 Ru'
_chemical_formula_sum            'C20 H30 O2 Ru'
_chemical_formula_weight         403.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                88.652(11)
_cell_angle_beta                 80.572(10)
_cell_angle_gamma                67.346(7)
_cell_formula_units_Z            2
_cell_length_a                   7.2400(18)
_cell_length_b                   9.098(3)
_cell_length_c                   14.711(5)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_cell_volume                     881.3(5)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7127
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.686
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0778P)^2^+1.1781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                3447
_reflns_number_total             3972
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300326q_si_002.cif
_cod_data_source_block           OKT0245-3_(Compound_2aa)
_cod_original_cell_volume        881.4(5)
_cod_database_code               4078692