1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-1,4,7,11,18,21,24,31,35,39,51,58,61,64-tetradecahydro(C~70~‒<i>D</i>~5<i>h~</i>)[5,6]fullerene <i>p</i>-xylene trisolvate
Shustova, Natalia B.; Peryshkov, Dimitry V.; Kareev, Ivan E.; Boltalina, Olga V.; Strauss, Steven H.; Acta Crystallographica Section E 63 (2007) o3928–o3929; doi:10.1107/S1600536807040755

data_2215681
_publ_section_title
;1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-1,4,7,11,18,21,24,31,35,39,51,58,61,64-tetradecahydro(C~70~--<i>D</i>~5<i>h~</i>)[5,6]fullerene
 <i>p</i>-xylene trisolvate
;
_journal_coeditor_code           WK2073
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3928
_journal_page_last               o3929
_journal_paper_doi               10.1107/S1600536807040755
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C84 F42, 3C8 H10'
_chemical_formula_moiety         'C84 F42, 3(C8 H10)'
_chemical_formula_sum            'C108 H30 F42'
_chemical_formula_weight         2125.32
_chemical_name_systematic
;
1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-
1,4,7,11,18,21,24,31,35,39,51,58,61,64-
tetradecahydro(C~70~-D~5h~)[5,6]fullerene p-xylene trisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.070(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4423(16)
_cell_length_b                   14.1495(7)
_cell_length_c                   22.6519(11)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.67
_cell_volume                     7795.4(8)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130931
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0719P)^2^+26.7468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                6651
_reflns_number_total             9305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2073.cif
_cod_data_source_block           I
_cod_original_cell_volume        7795.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215681
_cod_database_fobs_code          2215681