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_7132562
_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            'C76 Cl28'
_chemical_formula_weight         1905.36
_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_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                 90.389(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1370(10)
_cell_length_b                   23.973(2)
_cell_length_c                   15.0080(10)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     6165.5(8)
_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 0.944
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85507
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46192
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        30.560
_diffrn_reflns_theta_max         35.727
_diffrn_reflns_theta_min         1.757
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0300P)^2^+47.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6819
_reflns_number_total             7328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05336a2.cif
_cod_data_source_block           C80VClpl2
_cod_depositor_comments
'Adding full bibliography for 7132562--7132563.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132562
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              20417
_shelx_hkl_checksum              97204