Cubic Box versus Spheroidal Capsule Built from Defect and Intact Pentagonal Units
Fatma Bannani; Sébastien Floquet; Nathalie Leclerc-Laronze; Mohamed Haouas; Francis Taulelle; Jérôme Marrot; Paul Kögerler; Emmanuel Cadot; Journal of the American Chemical Society 134 (2012) 19342–19345; doi:10.1021/ja309302y

data_4118927
_publ_contact_author
; 
      Pr E. Cadot
      Institut Lavoisier de Versailles, ILV, UMR CNRS 8180
      Universit\'e de Versailles Saint-Quentin-en-Yvelines
      45 Avenue des Etats Unis
      78035 Versailles Cedex
      France
;
_publ_contact_author_email       cadot@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 44 52'
_publ_contact_author_phone       '(33) 1 39 25 43 82 '
_publ_section_title
;
 Cubic Box versus Spheroidal Capsule Built from Defect and Intact
 Pentagonal Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19342
_journal_page_last               19345
_journal_paper_doi               10.1021/ja309302y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C52 H831 Mo132 N9.5 Na17.5 O694 S60'
_chemical_formula_weight         27689.27
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   64.949(4)
_cell_length_b                   64.949(4)
_cell_length_c                   77.695(5)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      2.22
_cell_volume                     283837(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.2222
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       77
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            56862
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       platelet
_exptl_crystal_F_000             161496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2073
_refine_ls_number_reflns         56862
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                14452
_reflns_number_total             56862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309302y_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        283838(29)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C52 H831 Mo132 N9.50 Na17.50 O694 S60'
_cod_database_code               4118927