A Double-Walled Knotted Cage for Guest-Adaptive Molecular Recognition.
Tamura, Yukari; Takezawa, Hiroki; Fujita, Makoto; Journal of the American Chemical Society 142 (2020) 5504–5508; doi:10.1021/jacs.0c00459

data_4134392
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 A Double-Walled Knotted Cage for Guest-Adaptive Molecular Recognition.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5504
_journal_page_last               5508
_journal_paper_doi               10.1021/jacs.0c00459
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C724 H819 B48 Cl8 F192 N97 O110 Pd24'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
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'XtaLAB Synergy, Single source at offset/far, HyPix'
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_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
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_reflns_number_gt                29536
_reflns_number_total             68906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00459_si_003.cif
_cod_data_source_block           ht1419d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134392--4134394.cif.
;
_cod_original_cell_volume        43698.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134392
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              62274
_shelx_hkl_checksum              86788
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