Sm@C2v(3)-C80: site-hopping motion of endohedral Sm atom and metal-induced effect on redox profile.
Xu, Wei; Niu, Ben; Shi, Zujin; Lian, Yongfu; Feng, Lai; Nanoscale 4 (2012) 6876–6879; doi:10.1039/c2nr32193a

data_1515302
_publ_section_title
;
 Sm@C2v(3)-C80: site-hopping motion of endohedral Sm atom and
 metal-induced effect on redox profile.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              6876
_journal_page_last               6879
_journal_paper_doi               10.1039/c2nr32193a
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety
'C80 Sm, C36 H44 N4 Ni, 1.79(C6 H6), 0.21(C H Cl3)'
_chemical_formula_sum            'C126.95 H54.95 Cl0.63 N4 Ni Sm'
_chemical_formula_weight         1867.49
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.254(3)
_cell_length_b                   14.9790(18)
_cell_length_c                   19.724(2)
_cell_measurement_temperature    90(2)
_cell_volume                     7440.0(15)
_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      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42370
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3781
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         9171
_refine_ls_number_restraints     4934
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+38.1040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                7237
_reflns_number_total             9171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nr32193a.txt
_cod_data_source_block           smc80ii
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1515302