D<sub>2d</sub>(23)-C<sub>84</sub> versus Sc<sub>2</sub>C<sub>2</sub>@D<sub>2d</sub>(23)-C<sub>84</sub>: Impact of Endohedral Sc<sub>2</sub>C<sub>2</sub> Doping on Chemical Reactivity in the Photolysis of Diazirine.
Yamada, Michio; Tanabe, Yukiko; Dang, Jing-Shuang; Sato, Satoru; Mizorogi, Naomi; Hachiya, Makoto; Suzuki, Mitsuaki; Abe, Tsuneyuki; Kurihara, Hiroki; Maeda, Yutaka; Zhao, Xiang; Lian, Yongfu; Nagase, Shigeru; Akasaka, Takeshi; Journal of the American Chemical Society 138 (2016) 16523–16532; doi:10.1021/jacs.6b10751

data_4131204
_publ_section_title
;
 D<sub>2d</sub>(23)-C<sub>84</sub> versus
 Sc<sub>2</sub>C<sub>2</sub>@D<sub>2d</sub>(23)-C<sub>84</sub>: Impact of
 Endohedral Sc<sub>2</sub>C<sub>2</sub> Doping on Chemical Reactivity in
 the Photolysis of Diazirine.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16523
_journal_page_last               16532
_journal_paper_doi               10.1021/jacs.6b10751
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'Sc2 C2 C94 H14, 0.94(C6 H4 Cl2), 0.66(C S2)'
_chemical_formula_sum            'C102.2 H17.68 Cl1.84 S1.32 Sc2'
_chemical_formula_weight         1442.71
_chemical_name_common            Sc2C2@D2d(23)-C84(Ad)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.0570(10)
_cell_angle_beta                 76.5460(10)
_cell_angle_gamma                74.1120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2973(2)
_cell_length_b                   14.9219(3)
_cell_length_c                   16.4784(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    90
_cell_measurement_theta_max      38.64
_cell_measurement_theta_min      2.55
_cell_volume                     2595.13(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Bruker SHELXTL, Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Bruker SHELXTL,Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57475
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.576
_diffrn_reflns_theta_min         1.272
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       block
_exptl_crystal_F_000             1451
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1880
_refine_ls_number_reflns         18721
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1366P)^2^+3.9331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15661
_reflns_number_total             18721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10751_si_003.cif
_cod_data_source_block           ms0124
_cod_original_formula_sum        'C102.20 H17.68 Cl1.84 S1.32 Sc2'
_cod_database_code               4131204
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              8186
_shelx_hkl_checksum              55725