1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(<i>C</i>~70~-<i>D</i>~5<i>h~(6)</i>)[5,6]fullerene benzene disolvate
Kareev, Ivan E.; Lebedkin, Sergey F.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Boltalina, Olga V.; Acta Crystallographica Section E 62 (2006) o620–o622; doi:10.1107/S1600536806000663

data_2208060
_publ_section_title
;1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)-
 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(<i>C</i>~70~-<i>D</i>~5<i>h~(6)</i>)[5,6]fullerene
 benzene disolvate
;
_journal_coeditor_code           FL6207
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o620
_journal_page_last               o622
_journal_paper_doi               10.1107/S1600536806000663
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C82 F36, 2C6 H6'
_chemical_formula_moiety         'C82 F36, 2C6 H6'
_chemical_formula_sum            'C94 H12 F36'
_chemical_formula_weight         1825.04
_chemical_name_systematic
;
1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)-
1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(C~70~-D~5h(6)~)[5,6]fullerene
benzene disolvate
;
_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                90.00
_cell_angle_beta                 101.249(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.092(4)
_cell_length_b                   12.556(3)
_cell_length_c                   27.390(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      1.70
_cell_volume                     6440(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1317
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48971
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.381
_refine_ls_extinction_coef       0.00242(19)
_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   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         11608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0628P)^2^+0.436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5830
_reflns_number_total             11608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6207.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208060
_cod_database_fobs_code          2208060