Pentagon-Fused Hollow Fullerene in C78 Family Retrieved by Chlorination
Yuan-Zhi Tan; Jia Li; Ting Zhou; Yu-Qi Feng; Shui-Chao Lin; Xin Lu; Zhuang-Ping Zhan; Su-Yuan Xie; Rong-Bin Huang; Lan-Sun Zheng; Journal of the American Chemical Society 132 (2010) 12648–12652; doi:10.1021/ja102887t

data_4103043
_publ_contact_author_email       syxie@xmu.edu.cn
_publ_contact_author_fax         86-592-2183047
_publ_contact_author_phone       86-592-2185191
_publ_section_title
;
 Pentagon-Fused Hollow Fullerene in C78 Family Retrieved by Chlorination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12648
_journal_page_last               12652
_journal_paper_doi               10.1021/ja102887t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C85 H7 Cl7 O2'
_chemical_formula_weight         1308.06
_chemical_name_common            C1-#23863-C78(C6H5CH2OO)Cl7
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.639(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2451(4)
_cell_length_b                   18.7518(7)
_cell_length_c                   29.8201(13)
_cell_measurement_temperature    173(2)
_cell_volume                     5726.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42244
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED; Oxford Diffraction, 2008'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14853
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                8442
_reflns_number_total             14853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102887t_si_002.cif
_cod_data_source_block           p
_cod_database_code               4103043