An elusive fulvene 1,7,11,24-C60(CF3)4 and its unusual reactivity
James B. Whitaker; Igor V. Kuvychko; Natalia B. Shustova; Yu-Sheng Chen; Steven H. Strauss; Olga V. Boltalina; Chem.Commun. 50 (2014) 1205–; doi:10.1039/c3cc47899h

data_7111793
_publ_section_title
;
 An elusive fulvene 1,7,11,24-C60(CF3)4 and its unusual reactivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              1205
_journal_paper_doi               10.1039/c3cc47899h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '(C64 F12 O0.10), 0.5(C8 H10)'
_chemical_formula_sum            'C68 H5 F12 O0.1'
_chemical_formula_weight         1051.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.254(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.500(5)
_cell_length_b                   10.1407(14)
_cell_length_c                   20.1901(19)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.43
_cell_measurement_theta_min      2.15
_cell_volume                     7430.3(16)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105181
_diffrn_reflns_theta_full        17.91
_diffrn_reflns_theta_max         17.91
_diffrn_reflns_theta_min         0.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4174
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0242(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+2.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                7124
_reflns_number_total             10306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47899h.txt
_cod_data_source_block           csu15_0m
_cod_original_cell_volume        7430.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C68 H5 F12 O0.10'
_cod_database_code               7111793