From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and geometry-dependent host-guest properties.
An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi; Chemical science 15 (2024) 4590–4601; doi:10.1039/d3sc05074b

data_1571054
_publ_section_title
;
 From &#x3c0;-conjugated macrocycles to heterocycloarenes based on
 benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and
 geometry-dependent host-guest properties.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4590
_journal_page_last               4601
_journal_paper_doi               10.1039/d3sc05074b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C80 H88 O8 S4'
_chemical_formula_sum            'C80 H88 O8 S4'
_chemical_formula_weight         1305.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-25 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                86.138(3)
_cell_angle_beta                 75.416(3)
_cell_angle_gamma                77.503(2)
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_cell_length_b                   21.4736(8)
_cell_length_c                   37.0898(17)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.81
_cell_measurement_theta_min      2.43
_cell_volume                     15572.0(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1413
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            308347
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        64.025
_diffrn_reflns_theta_max         64.025
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3758
_refine_ls_number_reflns         51387
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0980
_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^)+(0.1632P)^2^+9.3596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.3229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24881
_reflns_number_total             51387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05074b2.cif
_cod_data_source_block           t_a
_cod_depositor_comments
'Adding full bibliography for 1571054--1571057.cif.'
_cod_database_code               1571054
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              91853
_shelx_hkl_checksum              48822