X-ray Structures of Sc2C2@C2n (n= 40-42): In-Depth Understanding of the Core-Shell Interplay in Carbide Cluster Metallofullerenes
Hiroki Kurihara; Xing Lu; Yuko Iiduka; Hidefumi Nikawa; Makoto Hachiya; Naomi Mizorogi; Zdenek Slanina; Takahiro Tsuchiya; Shigeru Nagase; Takeshi Akasaka; Inorganic Chemistry 51 (2012) 746–750; doi:10.1021/ic202438u

data_4327934
_publ_section_title
;
 X-ray Structures of Sc2C2@C2n (n= 40-42): In-Depth Understanding of the
 Core-Shell Interplay in Carbide Cluster Metallofullerenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              746
_journal_page_last               750
_journal_paper_doi               10.1021/ic202438u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C161.5 H90.5 Cl7.5 Co2 N8 S2 Sc2'
_chemical_formula_weight         2680.69
_chemical_name_common            Sc2C2@C84/2Co(OEP)
_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                86.286(6)
_cell_angle_beta                 88.601(5)
_cell_angle_gamma                73.357(6)
_cell_formula_units_Z            2
_cell_length_a                   14.7682(19)
_cell_length_b                   14.815(2)
_cell_length_c                   26.657(3)
_cell_measurement_temperature    90(2)
_cell_volume                     5576.1(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG, SHELXS-97'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'Yadokari-XG, SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Yadokari-XG, SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 0.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Rigaku R-AXISIP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            93165
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_type   'multi-scan, numerical'
_exptl_absorpt_process_details
;
 Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             2742
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    consr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1845
_refine_ls_number_reflns         37711
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+11.8415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                31022
_reflns_number_total             37711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202438u_si_004.cif
_cod_data_source_block           sc2c2c84
_cod_original_cell_volume        5576.1(13)
_cod_original_formula_sum        'C161.50 H90.50 Cl7.50 Co2 N8 S2 Sc2'
_cod_database_code               4327934