Sc2C2@D3h(14246)-C74: A Missing Piece of the Clusterfullerene Puzzle.
Wang, Yaofeng; Tang, Qiangqiang; Feng, Lai; Chen, Ning; Inorganic chemistry 56 (2017) 1974–1980; doi:10.1021/acs.inorgchem.6b02512

data_4345370
_publ_section_title
;
 Sc2C2@D3h(14246)-C74: A Missing Piece of the Clusterfullerene Puzzle.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1974
_journal_page_last               1980
_journal_paper_doi               10.1021/acs.inorgchem.6b02512
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'Sc2C76, NiN4C36H44, 1.69(C6H6), 0.31(CHCl3)'
_chemical_formula_sum            'C122.3 H54.3 Cl N4 Ni Sc2'
_chemical_formula_weight         1763.67
_chemical_name_common            Sc2C2@C74/NiOEP/1.69(bz)/0.31(CF)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                86.749(7)
_cell_angle_beta                 86.736(7)
_cell_angle_gamma                61.901(6)
_cell_formula_units_Z            2
_cell_length_a                   14.559(2)
_cell_length_b                   14.556(2)
_cell_length_c                   19.300(3)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.60
_cell_volume                     3600.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            210804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1986
_refine_ls_number_reflns         16566
_refine_ls_number_restraints     8305
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1576P)^2^+9.1369P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.2895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12507
_reflns_number_total             16566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02512_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3600.0(9)
_cod_original_formula_sum        'C122.30 H54.30 Cl N4 Ni Sc2'
_cod_database_code               4345370
_shelxl_version_number           2013-2
_shelx_res_checksum              1741
_shelx_hkl_checksum              61362