Novel Ruthenium Complex-Catalyzed Dimerization of 2,5-Norbornadiene to Pentacyclo[6.6.0.0^2,6^.0^3,13^.0^10,14^]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_4116339
_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[6.6.0.0^2,6^.0^3,13^.0^10,14^]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 et al.'
_chemical_formula_analytical     'C15 H16 Ag F3 O3 S'
_chemical_formula_moiety         'C15 H16 Ag F3 O3 S'
_chemical_formula_structural     'C15 H16 Ag F3 O3 S'
_chemical_formula_sum            'C15 H16 Ag F3 O3 S'
_chemical_formula_weight         441.21
_chemical_melting_point          438(1)
_chemical_name_common            '[AgOTf(PCTD)]n'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Sat Oct 17 12:48:15 1998'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Mon Oct 20 1998'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.708(4)
_cell_length_b                   7.742(4)
_cell_length_c                   9.858(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.1
_cell_volume                     1504.1(10)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'CHARON (J. W. Lauher 1989)'
_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-2\q
_diffrn_orient_matrix_UB_11      0.04862
_diffrn_orient_matrix_UB_12      -0.01572
_diffrn_orient_matrix_UB_13      -0.02625
_diffrn_orient_matrix_UB_21      0.01448
_diffrn_orient_matrix_UB_22      0.05953
_diffrn_orient_matrix_UB_23      0.08524
_diffrn_orient_matrix_UB_31      0.00086
_diffrn_orient_matrix_UB_32      -0.11354
_diffrn_orient_matrix_UB_33      0.04833
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2015
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        -1.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_description       needle
_exptl_crystal_F_000             880.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                1499
_reflns_number_total             2015
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9835741_2.cif
_cod_data_source_block           C15H16AgF3O3S
_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        1504.2(9)
_cod_database_code               4116339