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_1576415
_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
'C80 H52 N12 O4 Pd2,C4 H10 O,C2 H6 O S,N O3,2(C7H8),1(C4H10O),2(C2H6OS)'
_chemical_formula_sum            'C108 H106 N13 O12 Pd2 S3'
_chemical_formula_weight         2087.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.422(5)
_cell_length_b                   19.921(3)
_cell_length_c                   12.7873(18)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      2.51
_cell_volume                     9533(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            173960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        18.837
_diffrn_reflns_theta_max         18.837
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker,2018)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0961P)^2^+55.8689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3108
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05568g2.cif
_cod_data_source_block           Minaz-1D
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1576415
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              61302
_shelx_hkl_checksum              96218
_shelx_fab_checksum              16040