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_7102280
_publ_section_title
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 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            'C74 F42'
_chemical_formula_weight         1686.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.5440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2190(2)
_cell_length_b                   13.8820(2)
_cell_length_c                   35.5411(5)
_cell_measurement_reflns_used    19847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     5535.00(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.763
_diffrn_measurement_device_type  MAR345
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2 beam line, BESSY, Berlin'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.91000
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25510
_diffrn_reflns_theta_full        33.70
_diffrn_reflns_theta_max         33.70
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0111(8)
_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   1.209
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1517
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+85.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3491
_refine_ls_wR_factor_ref         0.3577
_reflns_number_gt                6826
_reflns_number_total             8031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709684d.txt
_cod_data_source_block           60p7p1n
_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 2.4.1 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      P2(1)/c
_cod_database_code               7102280