New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14.
Omelyanyuk, Nadezhda A; Goryunkov, Alexey A; Tamm, Nadezhda B; Avdoshenko, Stanislav M; Ioffe, Ilya N; Sidorov, Lev N; Kemnitz, Erhard; Troyanov, Sergey I; Chemical communications (Cambridge, England)  (2007) 4794–4796; doi:10.1039/b709684d

data_7102282
_publ_section_title
;
 New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n
 = 12 and 14.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4794
_journal_page_last               4796
_journal_paper_doi               10.1039/b709684d
_journal_year                    2007
_chemical_formula_sum            'C72 F36'
_chemical_formula_weight         1548.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2319(5)
_cell_length_b                   16.5102(3)
_cell_length_c                   17.6880(5)
_cell_measurement_reflns_used    14829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     5032.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  MAR225
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.1 at the PSF, BESYY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16082
_diffrn_reflns_theta_full        33.71
_diffrn_reflns_theta_max         33.71
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.026(4)
_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   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+10.0806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                3676
_reflns_number_total             4219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709684d.txt
_cod_data_source_block           60br5s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbca
_cod_database_code               7102282