1,6,11,18,24,27,33,51,54,60-Decakis(trifluoromethyl)-1,6,11,18,24,27,33,51,54,60-decahydro(C~60~-<i>I</i>~<i>h~</i>)[5,6]fullerene
Shustova, Natalia B.; Peryshkov, Dimitry V.; Popov, Alexey A.; Boltalina, Olga V.; Strauss, Steven H.; Acta Crystallographica Section E 63 (2007) o3129–o3129; doi:10.1107/S1600536807026128

data_2214398
_publ_section_title
1,6,11,18,24,27,33,51,54,60-Decakis(trifluoromethyl)-1,6,11,18,24,27,33,51,54,60-decahydro(C~60~-<i>I</i>~<i>h~</i>)[5,6]fullerene
_journal_coeditor_code           TK2158
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3129
_journal_page_last               o3129
_journal_paper_doi               10.1107/S1600536807026128
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C70 F30'
_chemical_formula_moiety         'C70 F30'
_chemical_formula_sum            'C70 F30'
_chemical_formula_weight         1410.70
_chemical_name_systematic
;
1,6,11,18,24,27,33,51,54,60-Decakis(trifluoromethyl)-
1,6,11,18,24,27,33,51,54,60-decahydro(C~60~-I~h~)[5,6]fullerene
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.369(2)
_cell_angle_beta                 77.010(2)
_cell_angle_gamma                65.543(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0257(4)
_cell_length_b                   11.4172(4)
_cell_length_c                   20.4527(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2281.36(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77789
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         10733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                6553
_reflns_number_total             10733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2158.cif
_cod_data_source_block           I
_cod_database_code               2214398
_cod_database_fobs_code          2214398