A pirouette on a metallofullerene sphere: interconversion of isomers of N-tritylpyrrolidino I(h) Sc3N@C80.
Cai, Ting; Slebodnick, Carla; Xu, Liaosa; Harich, Kim; Glass, Thomas E; Chancellor, Christopher; Fettinger, James C; Olmstead, Marilyn M; Balch, Alan L; Gibson, Harry W; Dorn, Harry C; Journal of the American Chemical Society 128 (2006) 6486–6492; doi:10.1021/ja0601843

data_4101475
_publ_section_title
;
 A pirouette on a metallofullerene sphere: interconversion of isomers
 of N-tritylpyrrolidino I(h) Sc3N@C80.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6486
_journal_page_last               6492
_journal_paper_doi               10.1021/ja0601843
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C101 h19 N2 Sc3, 2.15(C6 H6), 0.35(C5 H12)'
_chemical_formula_sum            'C115.65 H36.1 N2 Sc3'
_chemical_formula_weight         1588.25
_chemical_name_common            Sc3N@N-trityl-3,4-fullero[C80]pyrrolidine
_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                74.045(2)
_cell_angle_beta                 77.655(3)
_cell_angle_gamma                76.840(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0242(11)
_cell_length_b                   16.5046(18)
_cell_length_c                   18.8995(19)
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.5
_cell_volume                     3177.2(6)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics
'XP, SHELXTL 5.1(Sheldrick, 1994), ORTEP-3 for Windows(Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_method       \w
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31897
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.077
_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     1066
_refine_ls_number_reflns         12063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+4.6255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                8790
_reflns_number_total             12063
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0601843si20060324_073325.cif
_cod_data_source_block           cjc99f
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C115.65 H36.10 N2 Sc3'
_cod_database_code               4101475