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_1508015
_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            'C54 Cl8'
_chemical_formula_weight         932.14
_chemical_name_common            '#540-C54Cl8/1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.877(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.570(3)
_cell_length_b                   10.7448(18)
_cell_length_c                   16.801(3)
_cell_measurement_temperature    273(2)
_cell_volume                     3132.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11888
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0797P)^2^+0.4259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2678
_reflns_number_total             3074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.549-s2.cif
_cod_data_source_block           p
_cod_original_cell_volume        3132.3(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508015