Single crystal X-ray structure of tetrahedral C60F36: the most aromatic and distorted fullerene
Hitchcock, Peter B.; Taylor, Roger; Chemical Communications  (2002) 2078–; doi:10.1039/b205286p

data_7114053
_publ_section_title
;
 Single crystal X-ray structure of tetrahedral C60F36: the most aromatic
 and distorted fullerene
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2078
_journal_paper_doi               10.1039/b205286p
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C60 F36).1.75(C7 H8)'
_chemical_formula_sum            'C72.25 H14 F36'
_chemical_formula_weight         1565.83
_chemical_name_common            '[C60F36].1.75(toluene)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-01-23T16:12:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.089(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7592(7)
_cell_length_b                   30.5734(8)
_cell_length_c                   14.4709(4)
_cell_measurement_reflns_used    17927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     10560.0(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATSEE (Egert, Sheldrick, 1985)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32926
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.97
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6172
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1804
_refine_ls_number_reflns         12644
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+29.0237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2666
_reflns_number_gt                8278
_reflns_number_total             12644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205286p.txt
_cod_data_source_block           dec1201
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7114053