1,4,10,19,25,41,55,60,67,69-Decakis(trifluoromethyl)-1,4,10,19,25,41,55,60,67,69-decahydro(C~70~-<i>D</i>~5<i>h~</i>)[5,6]fullerene
Shustova, Natalia B.; Peryshkov, Dimitry V.; Boltalina, Olga V.; Strauss, Steven H.; Acta Crystallographica Section E 63 (2007) o4073–o4073; doi:10.1107/S1600536807043991

data_2215629
_publ_section_title
1,4,10,19,25,41,55,60,67,69-Decakis(trifluoromethyl)-1,4,10,19,25,41,55,60,67,69-decahydro(C~70~-<i>D</i>~5<i>h~</i>)[5,6]fullerene
_journal_coeditor_code           OM2161
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4073
_journal_page_last               o4073
_journal_paper_doi               10.1107/S1600536807043991
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C80 F30'
_chemical_formula_moiety         'C80 F30'
_chemical_formula_sum            'C80 F30'
_chemical_formula_weight         1530.80
_chemical_name_systematic
;
1,4,10,19,25,41,55,60,67,69-Decakis(trifluoromethyl)-
1,4,10,19,25,41,55,60,67,69-decahydro(C~70~-D~5h~)[5,6]fullerene
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0658(3)
_cell_length_b                   17.2662(4)
_cell_length_c                   18.2153(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.73
_cell_volume                     5052.84(19)
_computing_cell_refinement       'APEX2 (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'APEX2 (Bruker, 2000)'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEXII diffractometer'
_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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53138
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         5853
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+4.0833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                3409
_reflns_number_total             5853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2161.cif
_cod_data_source_block           I
_cod_database_code               2215629
_cod_database_fobs_code          2215629