Inter- versus Intraannular Ring-Closing Metathesis of Polyallylferrocenes: Five-Fold RCM within a Single Molecule
Ogasawara, Masamichi; Wu, Wei-Yi; Arae, Sachie; Nakajima, Kiyohiko; Takahashi, Tamotsu; Organometallics 32 (2013) 6593–; doi:10.1021/om400936b

data_4082046
_publ_section_title
;
 Inter- versus Intraannular Ring-Closing Metathesis of
 Polyallylferrocenes: Five-Fold RCM within a Single Molecule
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6593
_journal_paper_doi               10.1021/om400936b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C30 H30 Fe'
_chemical_formula_sum            'C30 H30 Fe'
_chemical_formula_weight         446.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.086(14)
_cell_angle_beta                 108.487(13)
_cell_angle_gamma                100.641(16)
_cell_formula_units_Z            4
_cell_length_a                   11.789(4)
_cell_length_b                   13.797(6)
_cell_length_c                   15.242(5)
_cell_measurement_reflns_used    14018
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2122.0(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21030
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+4.9917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                6114
_reflns_number_total             9615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400936b_si_002.cif
_cod_data_source_block           tt284
_cod_database_code               4082046