Group 6 Metal Complexes of the η5-Pentamethyl[60]fullerene
Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi; Organometallics 27 (2008) 4611–; doi:10.1021/om800308n

data_4071678
_publ_contact_author             'MATSUO, Yutaka'
_publ_section_title
;
 Group 6 Metal Complexes of the \h5-Pentamethyl[60]fullerene
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4611
_journal_paper_doi               10.1021/om800308n
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H15 S2'
_chemical_formula_structural     'C66 H15 S2'
_chemical_formula_sum            'C66 H16 S2'
_chemical_formula_weight         872.91
_chemical_name_systematic
;
 C60Me5H
;
_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             2003-11-08T21:09:10-00:00
_cell_angle_alpha                90
_cell_angle_beta                 101.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.996(3)
_cell_length_b                   19.995(7)
_cell_length_c                   18.673(7)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.08
_cell_measurement_wavelength     0.71073
_cell_volume                     3664(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      153(2)
_diffrn_measured_fraction_theta_full 0.613
_diffrn_measured_fraction_theta_max 0.613
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4250
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.107
_refine_ls_shift/su_max          0
_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          0.273
_refine_ls_wR_factor_ref         0.3661
_reflns_number_gt                1878
_reflns_number_total             4250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800308n_si_007.cif
_cod_data_source_block           C60Me5H
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071678