Friedel-Crafts functionalization of the cyclopentadienyl ligand in buckymetallocenes.
Matsuo, Yutaka; Kuninobu, Yoichiro; Ito, Shingo; Sawamura, Masaya; Nakamura, Eiichi; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7407–7412; doi:10.1039/c3dt52002a

data_7030341
_publ_section_title
;
 Friedel-Crafts functionalization of the cyclopentadienyl ligand in
 buckymetallocenes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7407
_journal_page_last               7412
_journal_paper_doi               10.1039/c3dt52002a
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H22 O1 Ru1'
_chemical_formula_structural     'C72 H22 O1 RU1'
_chemical_formula_sum            'C72.5 H22 O Ru S'
_chemical_formula_weight         1042.03
_chemical_name_systematic
;
 RuC60Me5C5H4COMe
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-10-01T15:57:13-00:00
_cell_angle_alpha                90
_cell_angle_beta                 94.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7120(4)
_cell_length_b                   16.7440(4)
_cell_length_c                   20.5640(8)
_cell_measurement_reflns_used    7639
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.13
_cell_measurement_wavelength     0.71073
_cell_volume                     4017.5(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7639
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         8.436
_refine_diff_density_min         -2.33
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.32
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2902
_reflns_number_gt                6066
_reflns_number_total             7639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52002a.txt
_cod_data_source_block           RuC60Me5AcCp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C72.50 H22 O Ru S'
_cod_database_code               7030341