Nickel, Palladium, and Platinum Complexes of η5-Cyclopentadienide C60R5Ligands. Kinetic and Thermodynamic Stabilization Effects of the C60Ph5Ligand
Kuninobu, Yoichiro; Matsuo, Yutaka; Toganoh, Motoki; Sawamura, Masaya; Nakamura, Eiichi; Organometallics 23 (2004) 3259–; doi:10.1021/om0499153

data_4076305
_publ_contact_author             'Nakamura, E.'
_publ_section_title
;
 Nickel, Palladium, and Platinum Complexes of \h5-Cyclopentadienide
 C60R5Ligands. Kinetic and Thermodynamic Stabilization Effects of the
 C60Ph5Ligand
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3259
_journal_paper_doi               10.1021/om0499153
_journal_volume                  23
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C95.50 H30 Pd1 S5'
_chemical_formula_structural     'C95.50 H30 PD1 S5'
_chemical_formula_sum            'C95.5 H30 Pd S5'
_chemical_formula_weight         1443.9
_chemical_name_systematic
;
 ?
;
_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_date             2002-12-27T21:54:56-00:00
_cell_angle_alpha                103.033(3)
_cell_angle_beta                 95.960(2)
_cell_angle_gamma                117.024(2)
_cell_formula_units_Z            2
_cell_length_a                   13.585(7)
_cell_length_b                   13.591(5)
_cell_length_c                   19.257(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2997(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 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.6
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.8
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         10232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1136P)^2^+4.9648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                9162
_reflns_number_total             10232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0499153si20040202_081646.cif
_cod_data_source_block           8a
_cod_original_cell_volume        2997.3(17)
_cod_original_formula_sum        'C95.50 H30 Pd S5'
_cod_database_code               4076305