Fused-pentagon C70Cl26 obtained via chlorination-promoted Stone‒Wales cage transformations of C70
Brotsman, Victor A.; Kemnitz, Erhard; Troyanov, Sergey I.; Chemical Communications  (2019) –; doi:10.1039/C9CC07464C

data_7124360
_publ_section_title
;
 Fused-pentagon C70Cl26 obtained via chlorination-promoted Stone--Wales
 cage transformations of C70
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07464C
_journal_year                    2019
_chemical_formula_sum            'C81.25 H12.87 Cl26'
_chemical_formula_weight         1910.54
_chemical_name_systematic        '[70]fullerene chloride toluene solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-28 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.294(10)
_cell_angle_beta                 99.799(8)
_cell_angle_gamma                102.931(8)
_cell_formula_units_Z            2
_cell_length_a                   12.8780(10)
_cell_length_b                   15.1570(8)
_cell_length_c                   18.5810(10)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     3476.4(4)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52890
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         37.137
_diffrn_reflns_theta_min         2.627
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       plate
_exptl_crystal_F_000             1885
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13822
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1789
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+102.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3823
_refine_ls_wR_factor_ref         0.3907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9980
_reflns_number_total             13822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07464c2.cif
_cod_data_source_block           c70cl26dis
_cod_database_code               7124360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              88092