1,7,16,30,36,47-Hexakis(perfluoroisopropyl)-1,7,16,30,36,47-hexahydro(C~60~‒<i>I~h~</i>)[5,6]fullerene
Shustova, Natalia B.; Kuvychko, Igor V.; Boltalina, Olga V.; Strauss, Steven H.; Acta Crystallographica Section E 63 (2007) o4575–o4575; doi:10.1107/S1600536807053895

data_2216703
_publ_section_title
1,7,16,30,36,47-Hexakis(perfluoroisopropyl)-1,7,16,30,36,47-hexahydro(C~60~--<i>I~h~</i>)[5,6]fullerene
_journal_coeditor_code           OM2171
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4575
_journal_page_last               o4575
_journal_paper_doi               10.1107/S1600536807053895
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C78 F42'
_chemical_formula_moiety         'C78 F42'
_chemical_formula_sum            'C78 F42'
_chemical_formula_weight         1734.78
_chemical_name_systematic
;
1,7,16,30,36,47-Hexakis(perfluoroisopropyl)-
1,7,16,30,36,47-hexahydro(C~60~--I~h~)[5,6]fullerene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5877(3)
_cell_length_b                   31.1809(7)
_cell_length_c                   13.7240(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.27
_cell_volume                     5564.2(2)
_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_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II 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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75325
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         11386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0558P)^2^+5.9080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                6862
_reflns_number_total             11386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216703
_cod_database_fobs_code          2216703