Chlorofullerenes featuring triple sequentially fused pentagons.
Tan, Yuan-Zhi; Li, Jia; Zhu, Feng; Han, Xiao; Jiang, Wen-Sheng; Huang, Rong-Bin; Zheng, Zhiping; Qian, Zhuo-Zhen; Chen, Rui-Ting; Liao, Zhao-Jiang; Xie, Su-Yuan; Lu, Xin; Zheng, Lan-Sun; Nature chemistry 2 (2010) 269–273; doi:10.1038/nchem.549

data_1508018
_publ_section_title
;
 Chlorofullerenes featuring triple sequentially fused pentagons.
;
_journal_issue                   4
_journal_name_full               'Nature chemistry'
_journal_page_first              269
_journal_page_last               273
_journal_paper_doi               10.1038/nchem.549
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C285 H23 Cl40'
_chemical_formula_weight         4864.03
_chemical_name_common            '#4169-C66Cl10/4'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.637(2)
_cell_angle_beta                 100.007(2)
_cell_angle_gamma                100.282(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3298(3)
_cell_length_b                   18.7616(5)
_cell_length_c                   19.4956(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4319.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29035
_diffrn_reflns_theta_full        62.30
_diffrn_reflns_theta_max         62.30
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2413
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         13294
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0257P)^2^+20.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                10849
_reflns_number_total             13294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.549-s5.cif
_cod_data_source_block           p
_cod_original_cell_volume        4319.62(19)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1508018