A triply linked propellane-nanoring hybrid serving as a good host
Chen, Yan; Chen, Xingyu; Li, Lin; Chen, Xiangping; Xia, Jianlong; Zhang, Lei; Chemical Science 16 (2025) 6822–6827; doi:10.1039/D5SC00713E

data_1574137
_publ_section_title
;
 A triply linked propellane-nanoring hybrid serving as a good host
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6822
_journal_page_last               6827
_journal_paper_doi               10.1039/D5SC00713E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C257 H249 N3 O6, 15[CHCl3]'
_chemical_formula_sum            'C272 H264 Cl45 N3 O6'
_chemical_formula_weight         5266.10
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-03-08 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
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_cell_angle_gamma                80.260(3)
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
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_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_k_max       31
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20923
_reflns_number_total             52820
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1574137--1574139.cif.'
_cod_original_cell_volume        15206.9(9)
_cod_database_code               1574137
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.688
_shelx_res_checksum              73569
_shelx_fab_checksum              75802