Non-classical (NC), heptagon-containing fullerenes obtained <i>via</i> chlorination-promoted cage transformations: C<sub>76</sub>(NC2a)Cl<sub>24</sub> and C<sub>76</sub>(NC2b)Cl<sub>28</sub>.
Brotsman, Victor A.; Troyanov, Sergey I.; Chemical communications (Cambridge, England) 60 (2024) 893–896; doi:10.1039/d3cc05336a

data_7132563
_publ_section_title
;
 Non-classical (NC), heptagon-containing fullerenes obtained <i>via</i>
 chlorination-promoted cage transformations:
 C<sub>76</sub>(NC2a)Cl<sub>24</sub> and
 C<sub>76</sub>(NC2b)Cl<sub>28</sub>.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              893
_journal_page_last               896
_journal_paper_doi               10.1039/d3cc05336a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C83 H8 Cl24'
_chemical_formula_weight         1855.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.763(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6720(10)
_cell_length_b                   21.2590(10)
_cell_length_c                   16.4330(10)
_cell_measurement_reflns_used    29192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      3
_cell_volume                     6168.5(10)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47561
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.615
_diffrn_reflns_theta_min         1.973
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5531
_reflns_number_total             6844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05336a2.cif
_cod_data_source_block           C76(NC2)Cl24
_cod_depositor_comments
'Adding full bibliography for 7132562--7132563.cif.'
_cod_original_cell_volume        6168.5(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132563
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              11274
_shelx_hkl_checksum              37151