Asymmetric Cross-Dimerization between Methyl Methacrylate and Substituted Alkene by Ru(0)–Bicyclononadiene Complex
Hiroi, Yuki; Komine, Nobuyuki; Komiya, Sanshiro; Hirano, Masafumi; Organic Letters 15 (2013) 2486–; doi:10.1021/ol400963d

data_1512071
_publ_section_title
;
 Asymmetric Cross-Dimerization between Methyl Methacrylate and Substituted
 Alkene by Ru(0)--Bicyclononadiene Complex
;
_journal_issue                   10
_journal_name_full               'Organic Letters'
_journal_page_first              2486
_journal_paper_doi               10.1021/ol400963d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H28 O4 Ru'
_chemical_formula_sum            'C20 H28 O4 Ru'
_chemical_formula_weight         433.51
_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                 92.615(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            6
_cell_length_a                   16.6226(13)
_cell_length_b                   8.1062(4)
_cell_length_c                   21.4226(12)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     2883.6(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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0271
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22881
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.830
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5633 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12671
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0716P)^2^+2.7579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                11963
_reflns_number_total             12671
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol400963d_si_001.cif
_cod_data_source_block           HRI1153-1(compound-(S,S)-3b)
_cod_original_cell_volume        2883.6(4)
_cod_database_code               1512071