Cage connectivities of C88 (33) and C92 (82) fullerenes captured as trifluoromethyl derivatives, C88(CF3)18 and C92(CF3)16.
Troyanov, Sergey I; Tamm, Nadezhda B; Chemical communications (Cambridge, England)  (2009) 6035–6037; doi:10.1039/b912839e

data_7104933
_publ_section_title
;
 Cage connectivities of C88 (33) and C92 (82) fullerenes captured as
 trifluoromethyl derivatives, C88(CF3)18 and C92(CF3)16.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6035
_journal_page_last               6037
_journal_paper_doi               10.1039/b912839e
_journal_year                    2009
_chemical_formula_sum            'C115.6 H12 F54'
_chemical_formula_weight         2426.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   nodef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.967(5)
_cell_angle_beta                 77.090(5)
_cell_angle_gamma                81.570(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6410(10)
_cell_length_b                   15.6720(10)
_cell_length_c                   22.165(2)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     4519.4(6)
_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 0.881
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  MAR225
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50753
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.53
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2383
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         16463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2502
_reflns_number_gt                9738
_reflns_number_total             16463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912839e.txt
_cod_data_source_block           x3ab315
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C115.60 H12 F54'
_cod_database_code               7104933