Hosting of [Cs(crown ether)<sub>2</sub>]<sup>+</sup> type host-guest complexes by a nano-sized molecular cuboid.
Ray, Manaswini; Krishnaswamy, Shobhana; Chand, Dillip Kumar; Chemical science 16 (2025) 17127–17138; doi:10.1039/d5sc03202d

data_1575536
_publ_section_title
;
 Hosting of [Cs(crown ether)<sub>2</sub>]<sup>+</sup> type host-guest
 complexes by a nano-sized molecular cuboid.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              17127
_journal_page_last               17138
_journal_paper_doi               10.1039/d5sc03202d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C216 H264 Cs N40 O36 Pd8'
_chemical_formula_weight         4980.77
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4ad'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
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_computing_data_collection       'APEX4 (Bruker, 2021)'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_av_unetI/netI     0.0474
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_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            515371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_min         2.514
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_number_reflns         17311
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_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+594.6635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13300
_reflns_number_total             17311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03202d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1575536--1575539.cif.'
_cod_original_cell_volume        36400(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1575536
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              41618
_shelx_fab_checksum              16054