C72Cl4: A Pristine Fullerene with Favorable Pentagon-Adjacent Structure
Yuan-Zhi Tan; Ting Zhou; Jian Bao; Gui-Juan Shan; Su-Yuan Xie; Rong-Bin Huang; Lan-Sun Zheng; Journal of the American Chemical Society 132 (2010) 17102–17104; doi:10.1021/ja108860y

data_4103652
_publ_section_title
;
 C72Cl4: A Pristine Fullerene with Favorable Pentagon-Adjacent Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17102
_journal_page_last               17104
_journal_paper_doi               10.1021/ja108860y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         C72Cl4CS2
_chemical_formula_sum            'C73 Cl4 S2'
_chemical_formula_weight         1082.65
_chemical_name_common            C72Cl4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.377(4)
_cell_length_b                   16.863(3)
_cell_length_c                   10.972(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3770.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28208
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+3.8929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                4017
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108860y_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        3770.4(13)
_cod_database_code               4103652