New Type of Reaction of Lanthanide Hydrido Complexes with C60: Oxidative Dehydrogenation vs Addition. The Reversible σ-C60−C60Bond Formation in Complex [{(Me3Si)2NC(NCy)2}2Lu(Et2O)+](C60−•)
Schupak, Elena A.; Lyubov, Dmitrii M.; Baranov, Evguenii V.; Fukin, Georgii K.; Suvorova, Olga N.; Trifonov, Alexander A.; Organometallics 29 (2010) 6141–; doi:10.1021/om100516s

data_4066561
_publ_section_title
;
 New Type of Reaction of Lanthanide Hydrido Complexes with C60: Oxidative
 Dehydrogenation vs Addition. The Reversible \s-C60&#x2212;C60Bond
 Formation in Complex [{(Me3Si)2NC(NCy)2}2Lu(Et2O)+](C60&#x2212;&#x2022;)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6141
_journal_paper_doi               10.1021/om100516s
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C222 H206 Lu2 N12 O3 Si8'
_chemical_formula_weight         3664.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                95.503(2)
_cell_angle_beta                 94.395(2)
_cell_angle_gamma                94.845(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2071(16)
_cell_length_b                   14.3767(17)
_cell_length_c                   22.701(3)
_cell_measurement_reflns_used    650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4259.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_av_sigmaI/netI    0.2343
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         14614
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0749
_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^)+(0.0070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                7692
_reflns_number_total             14614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100516s_si_003.cif
_cod_data_source_block           luguanm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4259.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066561