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_4084663
_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         'C37 H35 O4 P Ru'
_chemical_formula_sum            'C37 H35 O4 P Ru'
_chemical_formula_weight         675.72
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.0175(4)
_cell_length_b                   16.0175(4)
_cell_length_c                   24.3076(15)
_cell_measurement_reflns_used    21127
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.05
_cell_volume                     6236.4(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0183
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48547
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784.00
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.890
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3229 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.1359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                6917
_reflns_number_total             7128
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500927z_si_002.cif
_cod_data_source_block           HRI1519-1_(Compound_2g)
_cod_depositor_comments
'Adding full bibliography for 4084661--4084666.cif.'
_cod_original_cell_volume        6236.4(5)
_cod_database_code               4084663