Steering the Geometry of Butterfly-Shaped Dimetal Carbide Cluster within a Carbon Cage via Trifluoromethylation of Y2C2@C82(6).
Jin, Fei; Tamm, Nadezhda B.; Troyanov, Sergey I.; Yang, Shangfeng; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12925

data_4127138
_publ_section_title
;
 Steering the Geometry of Butterfly-Shaped Dimetal Carbide Cluster within
 a Carbon Cage via Trifluoromethylation of Y2C2@C82(6).
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12925
_journal_year                    2018
_chemical_formula_sum            'C107 H8 F48 Y2'
_chemical_formula_weight         2382.95
_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_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.730(10)
_cell_angle_beta                 82.240(10)
_cell_angle_gamma                75.140(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7380(10)
_cell_length_b                   16.5100(10)
_cell_length_c                   20.667(2)
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     4042.1(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.2031
_diffrn_reflns_av_unetI/netI     0.2029
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.771
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44760
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         37.208
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1462
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     48
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_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6525
_reflns_number_total             16113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12925_si_002.cif
_cod_data_source_block           y2c2p8_220
_cod_database_code               4127138
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              54179
_shelx_hkl_checksum              9813