1,4,10,19,25,32,41,49,54,60,66,69-Dodecakis(trifluoromethyl)-1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C~70~-<i>D</i>~5<i>h~(6)</i>)[5,6]fullerene benzene 2.5-solvate
Kareev, Ivan E.; Lebedkin, Sergey F.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Boltalina, Olga V.; Acta Crystallographica Section E 62 (2006) o617–o619; doi:10.1107/S1600536806000651

data_2208059
_publ_section_title
;1,4,10,19,25,32,41,49,54,60,66,69-Dodecakis(trifluoromethyl)-1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C~70~-<i>D</i>~5<i>h~(6)</i>)[5,6]fullerene
 benzene 2.5-solvate
;
_journal_coeditor_code           FL6206
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o617
_journal_page_last               o619
_journal_paper_doi               10.1107/S1600536806000651
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C82 F36, 2.5C6 H6'
_chemical_formula_moiety         'C82 F36, 2.5C6 H6'
_chemical_formula_sum            'C97 H15 F36'
_chemical_formula_weight         1864.09
_chemical_name_systematic
;
1,4,10,19,25,32,41,49,54,60,66,69-dodecakis(trifluoromethyl)-
1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C~70~-D~5h(6)~)[5,6]fullerene
benzene 2.5-solvate
;
_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                89.374(2)
_cell_angle_beta                 82.468(2)
_cell_angle_gamma                70.221(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3839(17)
_cell_length_b                   12.7864(18)
_cell_length_c                   22.274(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.70
_cell_volume                     3288.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27678
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'roughly cubic'
_exptl_crystal_F_000             1842
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         13271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0675P)^2^+1.8907P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                9305
_reflns_number_total             13271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6206.cif
_cod_data_source_block           I
_cod_original_cell_volume        3288.1(8)
_cod_database_code               2208059
_cod_database_fobs_code          2208059