Novel Ruthenium Complex-Catalyzed Dimerization of 2,5-Norbornadiene to Pentacyclo[6.6.0.02,6.03,13.010,14]tetradeca-4,11-diene Involving Carbon-Carbon Bond Cleavage
Take-aki Mitsudo; Toshiaki Suzuki; Shi-Wei Zhang; Daisuke Imai; Ken-ichi Fujita; Takao Manabe; Masashi Shiotsuki; Yoshihisa Watanabe; Kenji Wada; Teruyuki Kondo; Journal of the American Chemical Society 121 (1999) 1839–1850; doi:10.1021/ja9835741

data_4116340
_publ_contact_author_address
;
Department of Energy and Hydrocarbon Chemistry, Graduate School of
Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan
;
_publ_contact_author_email       mitsudo@ep3000.scl.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-753-4976
_publ_contact_author_name        'Take-aki Mitsudo'
_publ_contact_author_phone       +81-75-753-5685
_publ_section_title
;
 Novel Ruthenium Complex-Catalyzed Dimerization of 2,5-Norbornadiene to
 Pentacyclo[6.6.0.02,6.03,13.010,14]tetradeca-4,11-diene Involving
 Carbon-Carbon Bond Cleavage
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1839
_journal_page_last               1850
_journal_paper_doi               10.1021/ja9835741
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'prepared by T. Mitsudo'
_chemical_formula_analytical     'C20 H26 O8 Ru'
_chemical_formula_moiety         'C20 H26 O8 Ru'
_chemical_formula_structural     'C20 H26 O8 Ru'
_chemical_formula_sum            'C20 H26 O8 Ru'
_chemical_formula_weight         495.49
_chemical_melting_point          450(1)
_chemical_name_common            Ru(cot)(dmfm)2
_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'
_audit_creation_date             'Wed Oct 14 14:17:54 1998'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Mon Oct 20 1998'
_cell_angle_alpha                90
_cell_angle_beta                 109.01(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.816(5)
_cell_length_b                   25.190(5)
_cell_length_c                   11.050(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     2056.9(18)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP (Johnson 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.06357
_diffrn_orient_matrix_UB_12      0.03493
_diffrn_orient_matrix_UB_13      0.02107
_diffrn_orient_matrix_UB_21      0.09454
_diffrn_orient_matrix_UB_22      -0.01666
_diffrn_orient_matrix_UB_23      0.07422
_diffrn_orient_matrix_UB_31      0.07303
_diffrn_orient_matrix_UB_32      -0.00884
_diffrn_orient_matrix_UB_33      -0.05665
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.105
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5088
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0000
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                0
_reflns_number_total             4852
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9835741_3.cif
_cod_data_source_block           C20H26O8Ru
_cod_depositor_comments
;
Renaming '_atom_site_refinement_flags' tag to '_atom_site_calc_attached_atom' 
tag to fit the tag values.

Antanas Vaitkus,
2015-03-29
;
_cod_original_cell_volume        2056(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4116340