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_4131203
_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         'C84 C10 H14 C12 H8 Cl4'
_chemical_formula_sum            'C106 H22 Cl4'
_chemical_formula_weight         1437.04
_chemical_name_common            C84Ad
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.284(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.997(18)
_cell_length_b                   11.379(4)
_cell_length_c                   22.258(9)
_cell_measurement_reflns_used    24070
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      45.56
_cell_measurement_theta_min      3.52
_cell_volume                     11348(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        Yadokari-XG
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  IPDSC
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_sigmaI/netI    0.1503
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47430
_diffrn_reflns_theta_full        22.77
_diffrn_reflns_theta_max         22.77
_diffrn_reflns_theta_min         1.76
_diffrn_source                   synchrotron
_diffrn_source_type              'KEK-PF BL-8B'
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Higashi, T. (1995). Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.  
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                3646
_reflns_number_total             7936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b10751_si_002.cif
_cod_data_source_block           03
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131203