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_7053007
_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            'C93 H7 F60'
_chemical_formula_weight         2263.99
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5240(10)
_cell_length_b                   21.6890(10)
_cell_length_c                   23.545(2)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     7322.2(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.513
_diffrn_measured_fraction_theta_max 0.472
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20659
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         33.53
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4420
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00099(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         6584
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+21.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                4147
_reflns_number_total             6584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40959c.txt
_cod_data_source_block           706ap1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7053007