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_7719624
_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            'C110 H102 N18 O25 Pd2 S5'
_chemical_formula_weight         2449.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 98.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1220(9)
_cell_length_b                   30.6895(18)
_cell_length_c                   31.069(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.84
_cell_volume                     14272.3(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1751
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            486490
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.737
_diffrn_reflns_theta_max         24.737
_diffrn_reflns_theta_min         2.449
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.4654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         24317
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0567P)^2^+52.6537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15855
_reflns_number_total             24317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02147b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        14272.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719624
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              9708
_shelx_hkl_checksum              77402
_shelx_fab_checksum              14509