A seven atom cluster in a carbon cage, the crystallographically determined structure of Sc4(mu3-O)3@Ih-C80.
Mercado, Brandon Q; Olmstead, Marilyn M; Beavers, Christine M; Easterling, Michael L; Stevenson, Steven; Mackey, Mary A; Coumbe, Curtis E; Phillips, Joshua D; Phillips, J Paige; Poblet, Josep M; Balch, Alan L; Chemical communications (Cambridge, England) 46 (2009) 279–281; doi:10.1039/b918731f

data_7105147
_publ_section_title
;
 A seven atom cluster in a carbon cage, the crystallographically
 determined structure of Sc4(mu3-O)3@Ih-C80.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              279
_journal_page_last               281
_journal_paper_doi               10.1039/b918731f
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C80 Sc4 O3, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C128 H56 N4 Ni O3 Sc4'
_chemical_formula_weight         1936.32
_chemical_name_common            'Sc4O3@C80.Ni(OEP).2C6H6 (Ih:8)'
_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                 95.1670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2780(6)
_cell_length_b                   15.1136(4)
_cell_length_c                   19.8016(5)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.8
_cell_measurement_theta_min      3.5
_cell_volume                     7534.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            167616
_diffrn_reflns_theta_full        51.47
_diffrn_reflns_theta_max         51.47
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8678
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         31951
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1867P)^2^+12.4199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.3039
_reflns_number_gt                27614
_reflns_number_total             31951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918731f.txt
_cod_data_source_block           bqm21
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7105147