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_1575538
_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            'C220 H272 Cs1.04 N41 O41 Pd8'
_chemical_formula_weight         5136.20
_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-2019/3
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                70.521(2)
_cell_angle_beta                 69.360(2)
_cell_angle_gamma                63.971(2)
_cell_formula_units_Z            1
_cell_length_a                   20.9332(16)
_cell_length_b                   21.1999(16)
_cell_length_c                   22.9084(16)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.89
_cell_volume                     8353.4(11)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.1652
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            301213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. 
 & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         30686
_refine_ls_number_restraints     905
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0964P)^2^+42.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19377
_reflns_number_total             30686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03202d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1575536--1575539.cif.'
_cod_database_code               1575538
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.955
_exptl_absorpt_special_details
;
 Additional spherical absorption correction 
 applied with mu*r =  0.2000
;
_shelx_res_checksum              28818
_shelx_fab_checksum              37920