Trifluoromethyl and Chloro Derivatives of a Higher Fullerene D2-C80(2): C80(CF3)12 and C80Cl28
Shangfeng Yang; Tao Wei; Nadezhda B. Tamm; Erhard Kemnitz; Sergey I. Troyanov; Inorganic Chemistry 52 (2013) 4768–4770; doi:10.1021/ic400358e

data_4334741
_publ_section_title
;
 Trifluoromethyl and Chloro Derivatives of a Higher Fullerene D2-C80(2):
 C80(CF3)12 and C80Cl28
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4768
_journal_page_last               4770
_journal_paper_doi               10.1021/ic400358e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C92 F36'
_chemical_formula_weight         1788.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3450(10)
_cell_length_b                   26.9970(10)
_cell_length_c                   37.335(2)
_cell_measurement_reflns_used    90853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     15466.7(14)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            110546
_diffrn_reflns_theta_full        31.77
_diffrn_reflns_theta_max         35.10
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The void nr 1 corresponds to a two-dimensionl cannel-like system,
whereas voids 2-9 are the empty spaces inside the fullerene cages.
;
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17066
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0500P)^2^+24.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                15257
_reflns_number_total             17066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400358e_si_001.cif
_cod_data_source_block           80cf312s
_cod_database_code               4334741