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_7046041
_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_moiety         'C76 (CF3)16 F6, 2(C6 H4 (CH3)2]'
_chemical_formula_sum            'C108 H20 F54'
_chemical_formula_weight         2343.24
_chemical_name_systematic
hexadeca(trifluoromethyl)-hexafluoro-[76]fullerene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.606(2)
_cell_length_b                   15.0480(10)
_cell_length_c                   24.002(2)
_cell_measurement_reflns_used    26000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      5
_cell_volume                     7770.1(11)
_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 0.933
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8266
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            102462
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        29.450
_diffrn_reflns_theta_max         37.627
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       plate
_exptl_crystal_F_000             4616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: p-xylene'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         21052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10996
_reflns_number_total             21052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00984h2.cif
_cod_data_source_block           76f7p2n
_cod_depositor_comments
'Adding full bibliography for 7046039--7046043.cif.'
_cod_database_code               7046041
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              88937