1,6,12,15,18,23,25,41,45,57-Decakis(trifluoromethyl)-1,6,12,15,18,23,25,41,45,57-decahydro(C~60~‒<i>I</i>~h~)[5,6]fullerene
Kareev, Ivan E.; Lebedkin, Sergey F.; Popov, Alexey A.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Boltalina, Olga V.; Acta Crystallographica Section E 62 (2006) o1501–o1503; doi:10.1107/S1600536806008300

data_2208736
_publ_section_title
1,6,12,15,18,23,25,41,45,57-Decakis(trifluoromethyl)-1,6,12,15,18,23,25,41,45,57-decahydro(C~60~--<i>I</i>~h~)[5,6]fullerene
_journal_coeditor_code           TK2009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1501
_journal_page_last               o1503
_journal_paper_doi               10.1107/S1600536806008300
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C70 F30'
_chemical_formula_moiety         'C70 F30'
_chemical_formula_sum            'C70 F30'
_chemical_formula_weight         1410.70
_chemical_name_systematic
;
1,6,12,15,18,23,25,41,45,57-Decakis(trifluoromethyl)-
1,6,12,15,18,23,25,41,45,57-decahydro(C~60~-I~h~)[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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0971(11)
_cell_length_b                   16.2516(10)
_cell_length_c                   15.3735(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.9
_cell_volume                     4521.5(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61427
_diffrn_reflns_theta_full        30.3
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.047
_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          0.111
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                4712
_reflns_number_total             6794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2009.cif
_cod_data_source_block           III
_cod_database_code               2208736
_cod_database_fobs_code          2208736