Isomeric double-cavity coordination cages: to encapsulate or not to encapsulate the guest
Kumar, Ashish; Krishnaswamy, Shobhana; Chand, Dillip Kumar; Dalton Transactions  (2025) –; doi:10.1039/D5DT02147B

data_7719625
_publ_section_title
;
 Isomeric double-cavity coordination cages: to encapsulate or not to
 encapsulate the guest
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02147B
_journal_year                    2025
_chemical_formula_sum            'C179.68 H211.68 N41.68 O50 Pd3 S0.32'
_chemical_formula_weight         4084.71
_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
;
2025-05-20 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                115.861(2)
_cell_angle_beta                 93.694(2)
_cell_angle_gamma                98.456(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1376(7)
_cell_length_b                   17.9172(8)
_cell_length_c                   18.0758(9)
_cell_measurement_reflns_used    9560
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.26
_cell_volume                     4603.1(4)
_computing_cell_refinement       'APEX5/SAINT (Bruker, 2024)'
_computing_data_collection       'APEX5 (Bruker, 2024)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            184522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2125
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         17487
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0568P)^2^+15.2889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14996
_reflns_number_total             17487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02147b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7719625
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              56016
_shelx_hkl_checksum              55652