Isolation and structural characterization of the most highly trifluoromethylated C70 fullerenes: C70(CF3)18 and C70(CF3)20
Ignat'eva, D. V.; Goryunkov, A. A.; Tamm, N. B.; Ioffe, I. N.; Sidorov, L. N.; Troyanov, S. I.; New Journal of Chemistry 37 (2013) 299–; doi:10.1039/c2nj40959c

data_7053008
_publ_section_title
;
 Isolation and structural characterization of the most highly
 trifluoromethylated C70 fullerenes: C70(CF3)18 and C70(CF3)20
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              299
_journal_paper_doi               10.1039/c2nj40959c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C100.5 H12 F60'
_chemical_formula_weight         2359.10
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.495(2)
_cell_angle_beta                 82.540(2)
_cell_angle_gamma                71.023(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7468(5)
_cell_length_b                   15.5500(5)
_cell_length_c                   18.1350(5)
_cell_measurement_reflns_used    30000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     3844.1(2)
_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 0.854
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51823
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.87
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1708
_refine_ls_number_reflns         13799
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+19.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                12049
_reflns_number_total             13799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40959c.txt
_cod_data_source_block           xip2p1a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C100.50 H12 F60'
_cod_database_code               7053008