A molecular sheaf: doubly threaded [6]rotaxane.
Huang, Song; Wang, Zhenwen; Wu, Jinyang; Mai, Xinyan; Qin, Song; Zhou, Yuqiao; Yuan, Daqiang; Li, Xiaowei; Feng, Wen; Yuan, Lihua; Chemical communications (Cambridge, England) 60 (2024) 5622–5625; doi:10.1039/d4cc00178h

data_7132987
_publ_section_title
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 A molecular sheaf: doubly threaded [6]rotaxane.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5622
_journal_page_last               5625
_journal_paper_doi               10.1039/d4cc00178h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C246 H340 F12 N34 O33 P2'
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_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-2019/1
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.8680(10)
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_cell_angle_gamma                101.3310(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.1200
_cell_measurement_theta_min      2.1200
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Rigaku synergy DW hypix'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         1.994
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.757
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_refine_diff_density_max         1.936
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         55402
_refine_ls_number_restraints     1764
_refine_ls_restrained_S_all      2.256
_refine_ls_R_factor_all          0.3304
_refine_ls_R_factor_gt           0.2457
_refine_ls_shift/su_max          0.222
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5642
_refine_ls_wR_factor_ref         0.6276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23546
_reflns_number_total             55402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00178h2.cif
_cod_data_source_block           d
_cod_depositor_comments          'Adding full bibliography for 7132987.cif.'
_cod_database_code               7132987
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              81150
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