Structural and electrochemical studies of Sm@D3h-C74 reveal a weak metal-cage interaction and a small band gap species.
Xu, Wei; Hao, Yajuan; Uhlik, Filip; Shi, Zujin; Slanina, Zdenêk; Feng, Lai; Nanoscale 5 (2013) 10409–10413; doi:10.1039/c3nr03447j

data_1514871
_publ_section_title
;
 Structural and electrochemical studies of Sm@D3h-C74 reveal a weak
 metal-cage interaction and a small band gap species.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              10409
_journal_page_last               10413
_journal_paper_doi               10.1039/c3nr03447j
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety
'C74 Sm, C36 H44 N4 Ni, 0.75(C6 H6), 0.25(C H Cl3)'
_chemical_formula_sum            'C114.75 H48.75 Cl0.75 N4 Ni Sm'
_chemical_formula_weight         1718.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.881(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.082(6)
_cell_length_b                   14.877(3)
_cell_length_c                   19.229(4)
_cell_measurement_temperature    90(2)
_cell_volume                     7159(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45249
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.490
_refine_diff_density_min         -4.206
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         19020
_refine_ls_number_restraints     10730
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1501P)^2^+119.1539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3312
_refine_ls_wR_factor_ref         0.3365
_reflns_number_gt                17431
_reflns_number_total             19020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nr03447j.txt
_cod_data_source_block           smc74p
_cod_original_sg_symbol_Hall     '-C 2y'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1514871