1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44,48,58-decahydro(C~60~‒<i>I</i>~h~)[5,6]fullerene benzene hemisolvate
Kareev, Ivan E.; Lebedkin, Sergey F.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Boltalina, Olga V.; Acta Crystallographica Section E 62 (2006) o1498–o1500; doi:10.1107/S1600536806008312

data_2208735
_publ_section_title
;1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44,48,58-decahydro(C~60~--<i>I</i>~h~)[5,6]fullerene
 benzene hemisolvate
;
_journal_coeditor_code           TK2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1498
_journal_page_last               o1500
_journal_paper_doi               10.1107/S1600536806008312
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C70 F30 , 0.5C6 H6'
_chemical_formula_moiety         'C70 F30 , 0.5C6 H6'
_chemical_formula_sum            'C73 H3 F30'
_chemical_formula_weight         1449.75
_chemical_name_systematic
;
1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44,
48,58-decahydro(C~60~-I~h~)[5,6]fullerene benzene hemisolvate
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.785(6)
_cell_angle_beta                 85.082(7)
_cell_angle_gamma                88.850(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0290(15)
_cell_length_b                   13.7614(18)
_cell_length_c                   16.443(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.7
_cell_volume                     2484.2(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa-APEXII'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53487
_diffrn_reflns_theta_full        35.2
_diffrn_reflns_theta_max         35.2
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.32
_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     928
_refine_ls_number_reflns         21894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.045
_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^)+(0.0675P)^2^+1.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                16852
_reflns_number_total             21894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2008.cif
_cod_data_source_block           I
_cod_database_code               2208735