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_4334742
_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            'C80 Cl28.15'
_chemical_formula_weight         1958.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.605(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5110(10)
_cell_length_b                   43.534(3)
_cell_length_c                   20.8240(10)
_cell_measurement_reflns_used    120000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      4
_cell_volume                     13006.9(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 0.975
_diffrn_measured_fraction_theta_max 0.957
_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     0.87933
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            178004
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         34.82
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       plate
_exptl_crystal_F_000             7669
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1972
_refine_ls_number_reflns         28520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+132.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                26748
_reflns_number_total             28520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400358e_si_002.cif
_cod_data_source_block           c80vcl2
_cod_database_code               4334742