Regio- and Enantioselective Linear Cross-Dimerizations between Conjugated Dienes and Acrylates Catalyzed by New Ru(0) Complexes
Hiroi, Yuki; Komine, Nobuyuki; Komiya, Sanshiro; Hirano, Masafumi; Organometallics 33 (2014) 6604–; doi:10.1021/om500927z

data_4084662
_publ_section_title
;
 Regio- and Enantioselective Linear Cross-Dimerizations between Conjugated
 Dienes and Acrylates Catalyzed by New Ru(0) Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6604
_journal_paper_doi               10.1021/om500927z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C27 H34 O5 Ru'
_chemical_formula_sum            'C27 H34 O5 Ru'
_chemical_formula_weight         539.63
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.371(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.6975(6)
_cell_length_b                   13.9407(8)
_cell_length_c                   14.5234(6)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.16
_cell_volume                     2570.8(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0191
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20552
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120.00
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.510
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4894 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10967
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0725P)^2^+1.7968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                10287
_reflns_number_total             10967
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500927z_si_002.cif
_cod_data_source_block           HRI1197-1?(Compound_2f)
_cod_depositor_comments
'Adding full bibliography for 4084661--4084666.cif.'
_cod_original_cell_volume        2570.8(3)
_cod_database_code               4084662