Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography
Tan, Yuan-Zhi; Li, Jia; Du, Ming-Yue; Lin, Shui-Chao; Xie, Su-Yuan; Lu, Xin; Huang, Rong-Bin; Zheng, Lan-Sun; Chemical Science 4 (2013) 2967–; doi:10.1039/c3sc50141h

data_1514508
_publ_section_title
;
 Exohedrally stabilized C70 isomer with adjacent pentagons characterized
 by crystallography
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2967
_journal_paper_doi               10.1039/c3sc50141h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C72 H2 Cl16'
_chemical_formula_weight         1433.94
_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                105.567(4)
_cell_angle_beta                 91.091(4)
_cell_angle_gamma                106.254(4)
_cell_formula_units_Z            2
_cell_length_a                   11.049(3)
_cell_length_b                   13.430(4)
_cell_length_c                   18.364(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2507.0(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 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0867
_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^)+(0.0902P)^2^+17.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                6596
_reflns_number_total             8382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50141h.txt
_cod_data_source_block           p
_cod_original_cell_volume        2507.1(11)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1514508