Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to Nonclassical, Heptagon-Containing C88Cl22/24
Ilya N. Ioffe; Olga N. Mazaleva; Lev N. Sidorov; Shangfeng Yang; Tao Wei; Erhard Kemnitz; Sergey I. Troyanov; Inorganic Chemistry 52 (2013) 13821–13823; doi:10.1021/ic402556g

data_4337056
_publ_section_title
;
 Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to
 Nonclassical, Heptagon-Containing C88Cl22/24
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13821
_journal_page_last               13823
_journal_paper_doi               10.1021/ic402556g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C88 Cl24.21'
_chemical_formula_weight         1914.99
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.894(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.778(3)
_cell_length_b                   14.4281(9)
_cell_length_c                   24.192(2)
_cell_measurement_reflns_used    658724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     12682.8(17)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            153780
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       needle
_exptl_crystal_F_000             7516
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2074
_refine_ls_number_reflns         25632
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+220.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                14975
_reflns_number_total             25632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402556g_si_004.cif
_cod_data_source_block           xovdc903
_cod_database_code               4337056