1,6,11,18,24,27,52,55-Octakis(trifluoromethyl)-1,6,11,18,24,27,52,55-octahydro(C~60~-I~<i>h~</i>)[5,6]fullerene
Kareev, Ivan E.; Shustova, Natalia B.; Newell, Brian S.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Boltalina, Olga V.; Acta Crystallographica Section E 62 (2006) o3154–o3156; doi:10.1107/S1600536806024561

data_2210010
_publ_section_title
1,6,11,18,24,27,52,55-Octakis(trifluoromethyl)-1,6,11,18,24,27,52,55-octahydro(C~60~-I~<i>h~</i>)[5,6]fullerene
_journal_coeditor_code           TK2058
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3154
_journal_page_last               o3156
_journal_paper_doi               10.1107/S1600536806024561
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C68 F24'
_chemical_formula_moiety         'C68 F24'
_chemical_formula_sum            'C68 F24'
_chemical_formula_weight         1272.68
_chemical_name_systematic
;
1,6,11,18,24,27,52,55-Octakis(trifluoromethyl)-1,6,11,18,24,27,52,55-
octahydro(C~60~-I~h~)[5,6]fullerene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.589(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4108(13)
_cell_length_b                   9.7708(8)
_cell_length_c                   24.5142(18)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.2
_cell_volume                     4166.0(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa-APEX-II'
_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  0.070
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64785
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.00067(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+4.7196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                6471
_reflns_number_total             10338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210010
_cod_database_fobs_code          2210010