1,3,7,10,14,17,21,28,31,42,52,55-Dodecakis(trifluoromethyl)- 1,3,7,10,14,17,21,28,31,42,52,55-dodecahydro(C~60~‒<i>I~h~</i>)[5,6]fullerene
Shustova, Natalia B.; Anderson, Oren P.; Boltalina, Olga V.; Strauss, Steven H.; Kareev, Ivan E.; Acta Crystallographica Section E 64 (2008) o159–o159; doi:10.1107/S1600536807063647

data_2217239
_publ_section_title
;1,3,7,10,14,17,21,28,31,42,52,55-Dodecakis(trifluoromethyl)-
 1,3,7,10,14,17,21,28,31,42,52,55-dodecahydro(C~60~--<i>I~h~</i>)[5,6]fullerene
;
_journal_coeditor_code           OM2195
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o159
_journal_page_last               o159
_journal_paper_doi               10.1107/S1600536807063647
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C72 F36'
_chemical_formula_moiety         'C72 F36'
_chemical_formula_sum            'C72 F36'
_chemical_formula_weight         1548.72
_chemical_name_systematic
;1,3,7,10,14,17,21,28,31,42,52,55-Dodecakis(trifluoromethyl)-
1,3,7,10,14,17,21,28,31,42,52,55-dodecahydro(C~60~---I<i>~h~</i>)[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                 90.2880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2475(2)
_cell_length_b                   20.0326(4)
_cell_length_c                   20.3782(4)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      1.94
_cell_volume                     4999.71(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            123040
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         10625
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0661P)^2^+8.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                6628
_reflns_number_total             10625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217239
_cod_database_fobs_code          2217239