Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)
Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.; The Journal of Physical Chemistry A 106 (2002) 12356–; doi:10.1021/jp021882m

data_1507419
_publ_section_title
;
 Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as
 Determined by Density Functional Calculations and Reexamination of the
 Crystal Structure of
 {Sc3N@C78}&#x00B7;Co(OEP)}&#x00B7;1.5(C6H6)&#x00B7;0.3(CHCl3)
;
_journal_issue                   51
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              12356
_journal_paper_doi               10.1021/jp021882m
_journal_volume                  106
_journal_year                    2002
_chemical_formula_sum            'C123.3 H53.3 Cl0.9 Co N5 Sc3'
_chemical_formula_weight         1830.32
_chemical_name_common            Sc3N@C78.Co(OEP).1.5benzene.0.3CHCl3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.720(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.124(2)
_cell_length_b                   14.9400(13)
_cell_length_c                   19.533(2)
_cell_measurement_temperature    110(2)
_cell_volume                     7316.3(11)
_computing_cell_refinement       Mosflm
_computing_data_collection       Mosflm
_computing_data_reduction        'Mosflm, Scala, mkdata'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type
;Huber Kappa goniometer and Area Detector Systems Corp. 2X2 matrix Quantum-4
CCD detector
;
_diffrn_measurement_method
;Two runs were merged and scaled. The first run employed 0.5 deg phi scans
of 1 sec exposure at a detector distance of 80 mm; the second run employed
2 sec exposures and a 70 mm distance.
;
_diffrn_radiation_monochromator  'double-crystal "pin-post"'
_diffrn_radiation_source         'Stanford synchrotron'
_diffrn_radiation_type           'high-intensity x-ray beam'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41718
_diffrn_reflns_theta_full        30.84
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3734
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0046(8)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+36.4793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                6315
_reflns_number_total             7058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp021882_s1.cif
_cod_data_source_block           ab015g
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C123.30 H53.30 Cl0.90 Co N5 Sc3'
_cod_database_code               1507419