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_4127137
_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            'C108 H10 F48 Y2'
_chemical_formula_weight         2396.98
_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_secondary   difmap
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 86.270(10)
_cell_angle_gamma                68.570(10)
_cell_formula_units_Z            4
_cell_length_a                   13.1910(10)
_cell_length_b                   13.8340(10)
_cell_length_c                   44.310(4)
_cell_measurement_reflns_used    14600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     7475.7(12)
_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 0.882
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.1796
_diffrn_reflns_av_unetI/netI     0.2841
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            104742
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.425
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2962
_refine_ls_number_reflns         27005
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_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.3640
_refine_ls_R_factor_gt           0.1439
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3012
_refine_ls_wR_factor_ref         0.3424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7993
_reflns_number_total             27005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12925_si_003.cif
_cod_data_source_block           y2c2p12a
_cod_original_cell_volume        7475.8(12)
_cod_database_code               4127137
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              58121
_shelx_hkl_checksum              39464