Chlorination-promoted skeletal transformation of IPR C<sub>76</sub> discovered via trifluoromethylation under the formation of non-IPR C<sub>76</sub>(CF<sub>3</sub>)<sub>n</sub>F<sub>m</sub>.
Tamm, Nadezhda B.; Brotsman, Victor A.; Markov, Vitaliy Yu; Kemnitz, Erhard; Troyanov, Sergey I.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6898–6902; doi:10.1039/c8dt00984h

data_7046043
_publ_section_title
;
 Chlorination-promoted skeletal transformation of IPR C<sub>76</sub>
 discovered via trifluoromethylation under the formation of non-IPR
 C<sub>76</sub>(CF<sub>3</sub>)<sub>n</sub>F<sub>m</sub>.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6898
_journal_page_last               6902
_journal_paper_doi               10.1039/c8dt00984h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C99.8 H11.2 F44'
_chemical_formula_weight         2045.89
_chemical_name_systematic        'trifluoromethyl/fluoro [76]fullerene'
_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
_audit_update_record
;
2018-04-11 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                103.460(6)
_cell_angle_beta                 99.610(8)
_cell_angle_gamma                107.790(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5860(10)
_cell_length_b                   15.2810(10)
_cell_length_c                   21.008(2)
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3615.8(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 0.899
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.2170
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54426
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.627
_diffrn_reflns_theta_min         1.849
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         14181
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.3077
_refine_ls_R_factor_gt           0.1340
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.2955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4736
_reflns_number_total             14188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00984h2.cif
_cod_data_source_block           76cf3fp9a
_cod_depositor_comments
'Adding full bibliography for 7046039--7046043.cif.'
_cod_original_formula_sum        'C99.80 H11.20 F44'
_cod_database_code               7046043
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              78085