A π-extended molecular belt with selective binding capability for fullerene C<sub>70</sub>.
Du, Zhenglin; Xie, Jialin; Liu, Yandie; Tang, Yisong; Chen, Qing; Li, Xia; Zhu, Kelong; Chemical communications (Cambridge, England) 60 (2024) 6387–6390; doi:10.1039/d4cc01966k

data_7133089
_publ_section_title
;
 A &#x3c0;-extended molecular belt with selective binding capability for
 fullerene C<sub>70</sub>.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6387
_journal_page_last               6390
_journal_paper_doi               10.1039/d4cc01966k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C84 H62 N2 O12 S8'
_chemical_formula_weight         1547.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-19 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.454(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.458(6)
_cell_length_b                   23.377(5)
_cell_length_c                   11.615(3)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3466
_cell_measurement_theta_min      2.2900
_cell_volume                     7455(3)
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32793
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.598
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 4398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         15085
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+10.1316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                12449
_reflns_number_total             15085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01966k2.cif
_cod_data_source_block           mo_20220225_dzl_n10_0m
_cod_depositor_comments
'Adding full bibliography for 7133089--7133090.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7133089
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              88934
_shelx_hkl_checksum              19454