Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by preceding trifluoromethylation.
Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.; Physical chemistry chemical physics : PCCP 26 (2024) 8038–8042; doi:10.1039/d3cp05480b

data_7248143
_publ_section_title
;
 Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by
 preceding trifluoromethylation.
;
_journal_issue                   10
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8038
_journal_page_last               8042
_journal_paper_doi               10.1039/d3cp05480b
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C77 F24 O2.21, C7 H8'
_chemical_formula_sum            'C84 H8 F24 O2.21'
_chemical_formula_weight         1508.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-04 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2976(7)
_cell_length_b                   18.2848(7)
_cell_length_c                   14.2099(5)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.53
_cell_volume                     5207.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.8311
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       block
_exptl_crystal_F_000             2983
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.076
_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     1025
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+3.2988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             9679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp05480b2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7248142--7248143.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248143
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              22733