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_4337053
_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 Cl22.05'
_chemical_formula_weight         1838.38
_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                106.232(4)
_cell_angle_beta                 93.548(5)
_cell_angle_gamma                112.024(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5461(9)
_cell_length_b                   14.5830(10)
_cell_length_c                   19.4080(10)
_cell_measurement_reflns_used    39000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     3104.6(4)
_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 0.897
_diffrn_measured_fraction_theta_max 0.810
_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     0.85507
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51035
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         35.84
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       needle
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0700P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                11710
_reflns_number_total             13530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402556g_si_001.cif
_cod_data_source_block           903vclne
_cod_original_cell_volume        3104.6(3)
_cod_database_code               4337053