1,6,11,16,18,24,27,36-Octakis(trifluoromethyl)-1,6,11,16,18,24,27,36-octahydro(C~60~‒<i>I~h~</i>)[5,6]fullerene deuterochloroform solvate
Shustova, Natalia B.; Peryshkov, Dimitry V.; Kareev, Ivan E.; Boltalina, Olga V.; Strauss, Steven H.; Acta Crystallographica Section E 63 (2007) o3398–o3398; doi:10.1107/S1600536807031704

data_2214869
_publ_section_title
;1,6,11,16,18,24,27,36-Octakis(trifluoromethyl)-1,6,11,16,18,24,27,36-octahydro(C~60~--<i>I~h~</i>)[5,6]fullerene
 deuterochloroform solvate
;
_journal_coeditor_code           TK2170
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3398
_journal_page_last               o3398
_journal_paper_doi               10.1107/S1600536807031704
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C68 F24 , C D Cl3'
_chemical_formula_moiety         'C68 F24 , C D Cl3'
_chemical_formula_sum            'C69 Cl3 D F24'
_chemical_formula_weight         1393.05
_chemical_name_systematic
;
1,6,11,16,18,24,27,36-Octakis(trifluoromethyl)-1,6,11,16,18,24,27,36-
octahydro(C~60~-I~h~)[5,6]fullerene deuterochloroform solvate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.821(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5346(6)
_cell_length_b                   15.5805(7)
_cell_length_c                   20.1746(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.7
_cell_volume                     4501.7(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2000)'
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99651
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         16373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.054
_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^)+(0.0671P)^2^+3.3603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                10149
_reflns_number_total             16373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2170.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214869
_cod_database_fobs_code          2214869