Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C82 into Non-IPR C82Cl28 with Notably Low Activation Barriers
Ilya N. Ioffe; Olga N. Mazaleva; Lev N. Sidorov; Shangfeng Yang; Tao Wei; Erhard Kemnitz; Sergey I. Troyanov; Inorganic Chemistry 51 (2012) 11226–11228; doi:10.1021/ic301650j

data_4330893
_publ_section_title
;
 Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C82
 into Non-IPR C82Cl28 with Notably Low Activation Barriers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11226
_journal_page_last               11228
_journal_paper_doi               10.1021/ic301650j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C82 Cl28.56'
_chemical_formula_weight         1997.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.240(10)
_cell_angle_beta                 103.040(10)
_cell_angle_gamma                113.740(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4030(10)
_cell_length_b                   14.0050(10)
_cell_length_c                   20.0160(10)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3304.5(5)
_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 0.868
_diffrn_measured_fraction_theta_max 0.748
_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     0.88560
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46076
_diffrn_reflns_theta_full        31.77
_diffrn_reflns_theta_max         36.84
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       plate
_exptl_crystal_F_000             1955
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         12825
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+19.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                11292
_reflns_number_total             12825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301650j_si_002.cif
_cod_data_source_block           c8284sbi
_cod_original_cell_volume        3304.5(4)
_cod_database_code               4330893