Conformational Adaptability Enabled Higher-Order Self-Sorting Processes in Coordination Cages
Parbin, Minaz; Sivalingam, Vellaiyadevan; Venkatachalam, Ramkumar; Chand, Dillip Kumar; Chemical Science  (2026) –; doi:10.1039/D5SC05568G

data_1576414
_publ_section_title
;
 Conformational Adaptability Enabled Higher-Order Self-Sorting Processes
 in Coordination Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05568G
_journal_year                    2026
_chemical_formula_moiety
'C92 H60 N12 O4 Pd2, 2(B F4), 6(C2H6OS),4(C4H8O),3(C2H3N)'
_chemical_formula_sum            'C126 H137 B2 F8 N15 O14 Pd2 S6'
_chemical_formula_weight         2664.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2025/1
_audit_update_record
;
2025-11-27 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5648(7)
_cell_length_b                   12.5886(4)
_cell_length_c                   43.6132(14)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.56
_cell_volume                     12343.6(7)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  'ORTEP-3 (version 2023.1)(Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker D8 QUEST'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1805
_diffrn_reflns_av_unetI/netI     0.2162
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11931
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        16.994
_diffrn_reflns_theta_max         16.994
_diffrn_reflns_theta_min         1.931
_diffrn_source                   'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2018'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       Block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1062P)^2^+54.8014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2513
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05568g2.cif
_cod_data_source_block           MINAZ-6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576414
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              14956
_shelx_hkl_checksum              3739
_shelx_fab_checksum              85141