X-ray structure and DFT study of C1-C60(CF3)12. A high-energy, kinetically-stable isomer prepared at 500 degrees C.
Kareev, Ivan E; Shustova, Natalia B; Peryshkov, Dmitry V; Lebedkin, Sergey F; Miller, Susie M; Anderson, Oren P; Popov, Alexey A; Boltalina, Olga V; Strauss, Steven H; Chemical communications (Cambridge, England)  (2007) 1650–1652; doi:10.1039/b617489b

data_7101852
_publ_section_title
;
 X-ray structure and DFT study of C1-C60(CF3)12. A high-energy,
 kinetically-stable isomer prepared at 500 degrees C.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1650
_journal_page_last               1652
_journal_paper_doi               10.1039/b617489b
_journal_year                    2007
_chemical_formula_moiety         'C72 F36, 1.5(C6 H6)'
_chemical_formula_sum            'C81 H9 F36'
_chemical_formula_weight         1665.88
_chemical_name_common
;
1,3,6,11,13,18,26,32,35,41,44,57-dodecakis(trifluoromethyl)-
1,3,6,11,13,18,26,32,35,41,44,57-dodecahydro(C!60$-I!h$)(5,6)fullerene
benzene 1.5-solvate.
;
_chemical_name_systematic
;

1,3,6,11,13,18,26,32,35,41,44,57-dodecakis(trifluoromethyl)-

1,3,6,11,13,18,26,32,35,41,44,57-dodecahydro(C~60~-I~h~)[5,6]fullerene

benzene 1.5-solvate.

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.810(2)
_cell_angle_beta                 88.954(2)
_cell_angle_gamma                85.636(2)
_cell_formula_units_Z            4
_cell_length_a                   13.3366(3)
_cell_length_b                   19.2741(5)
_cell_length_c                   22.5169(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      1.36
_cell_volume                     5761.7(3)
_computing_cell_refinement       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_collection       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_reduction        'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_molecular_graphics    'SHELXTL, v. 6.14, Bruker AXS'
_computing_publication_material  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX2 diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            262111
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_thermal_history   'prepared at 500 degrees C'
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2136
_refine_ls_number_reflns         41972
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+2.7893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                28477
_reflns_number_total             41972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617489b.txt
_cod_data_source_block           susie173_0m
_cod_database_code               7101852