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_1576412
_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         'C26 H18 N4 O2'
_chemical_formula_sum            'C26 H18 N4 O2'
_chemical_formula_weight         418.458
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2025.09.23 svn.r20e3d319 for OlexSys, GUI svn.r7233)
;
_audit_update_record
;
2025-12-08 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.906(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9883(17)
_cell_length_b                   4.9718(4)
_cell_length_c                   10.9031(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.32
_cell_volume                     999.15(15)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9923
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.9922
_diffrn_reflns_Laue_measured_fraction_max 0.9923
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.9922
_diffrn_reflns_point_group_measured_fraction_max 0.9923
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2019'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       Block
_exptl_crystal_F_000             436.278
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.2479
_refine_diff_density_min         -0.2218
_refine_diff_density_rms         0.0536
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.2159
_refine_ls_extinction_coef       0.015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0545
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.0318
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.9283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1726
_reflns_number_total             1944
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc05568g2.cif
_cod_data_source_block           L1_corrected
_cod_database_code               1576412
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1-H1 \\sim C1a-H1a
 with sigma of 0.02
 C1-C5 \\sim C1a-C5a
 with sigma of 0.02
 C1-N1 \\sim C1a-N1a
 with sigma of 0.02
 C2-H2 \\sim C2a-H2aa
 with sigma of 0.02
 C2-C3 \\sim C2a-C3
 with sigma of 0.02
 C2-N1 \\sim C2a-N1a
 with sigma of 0.02
 C3-C4 \\sim C3-C4a
 with sigma of 0.02
 C4-H4 \\sim C4a-H4a
 with sigma of 0.02
 C4-C5 \\sim C4a-C5a
 with sigma of 0.02
 C5-H5 \\sim C5a-H5a
 with sigma of 0.02
 C1-C2 \\sim C1a-C2a
 with sigma of 0.04
 C1-C4 \\sim C1a-C4a
 with sigma of 0.04
 C2-C4 \\sim C2a-C4a
 with sigma of 0.04
 C2-N2 \\sim C2a-N2
 with sigma of 0.04
 C3-C5 \\sim C3-C5a
 with sigma of 0.04
 C3-N1 \\sim C3-N1a
 with sigma of 0.04
 C4-N2 \\sim C4a-N2
 with sigma of 0.04
 C5-N1 \\sim C5a-N1a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C1a, C2a, C4a, C5a, N1a
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C2, C4, C5, N1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(C1a)=Sof(H1a)=Sof(C2a)=Sof(H2aa)=Sof(C4a)=Sof(H4a)=Sof(C5a)=Sof(H5a)=
 Sof(N1a)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(N1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), N2(H2a),
  C1a(H1a), C2a(H2aa), C4a(H4a), C5a(H5a)
;
_olex2_submission_special_instructions 'No special instructions were received'