C2 C70F38 is aromatic, contains three planar hexagons, and has equatorial addends
Roger Taylor; Anthony G. Avent; Peter B. Hitchcock; Natalia Martsinovich; Pavel A. Troshin; Chemical Communications  (2005) –; doi:10.1039/b412599a

data_7101112
_publ_section_title
;
C2 C70F38 is aromatic, contains three planar
hexagons, and has equatorial addends
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b412599a
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C70 F38), 2.5(C7 H8)'
_chemical_formula_sum            'C87.5 H20 F38'
_chemical_formula_weight         1793.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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   .omitted'
_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             2004-07-29T16:38:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.308(3)
_cell_angle_beta                 101.526(2)
_cell_angle_gamma                106.457(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1508(6)
_cell_length_b                   15.5160(7)
_cell_length_c                   18.0125(8)
_cell_measurement_reflns_used    114013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.773
_cell_measurement_wavelength     0.71073
_cell_volume                     3159.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.358672E-1
_diffrn_orient_matrix_UB_12      -0.9117E-3
_diffrn_orient_matrix_UB_13      -0.453082E-1
_diffrn_orient_matrix_UB_21      -0.01445
_diffrn_orient_matrix_UB_22      -0.669256E-1
_diffrn_orient_matrix_UB_23      -0.16388E-2
_diffrn_orient_matrix_UB_31      -0.792796E-1
_diffrn_orient_matrix_UB_32      -0.112715E-1
_diffrn_orient_matrix_UB_33      -0.34921E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46965
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    omitted
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         11057
_refine_ls_number_restraints     917
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.2132
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1353P)^2^+13.5593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.3237
_reflns_number_gt                5490
_reflns_number_total             11057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412599a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101112