Collapse or capture? Guest-induced response of two structurally distinct pillared-MOFs upon exposure to pyridines and quinolines.
Giovanardi, Dario; Cagossi, Giorgio; Zolotarev, Pavel N.; Mazzeo, Paolo P.; Bacchi, Alessia; Carlucci, Lucia; Proserpio, Davide M.; Pelagatti, Paolo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13540–13548; doi:10.1039/d5dt01321f

data_1575405
_publ_section_title
;
 Collapse or capture? Guest-induced response of two structurally distinct
 pillared-MOFs upon exposure to pyridines and quinolines.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13540
_journal_page_last               13548
_journal_paper_doi               10.1039/d5dt01321f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'1.5(C52 H34 N4 O10 Zn2), 0.75(C9 H7 N), 7.5[C2H3N], 1[C2H3N]'
_chemical_formula_sum            'C101.75 H81.75 N15.25 O15 Zn3'
_chemical_formula_weight         1954.18
_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_date             2025-05-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                86.567(3)
_cell_angle_beta                 78.620(3)
_cell_angle_gamma                60.082(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0514(7)
_cell_length_b                   15.0686(8)
_cell_length_c                   26.8387(12)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      70.325
_cell_measurement_theta_min      3.363
_cell_volume                     5166.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Avance D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100135
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.602
_diffrn_reflns_theta_min         3.363
_exptl_absorpt_coefficient_mu    1.365
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         19665
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.1098
_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^)+(0.1924P)^2^+29.6657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3243
_refine_ls_wR_factor_ref         0.3616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12809
_reflns_number_total             19665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01321f2.cif
_cod_data_source_block           pum168@(quino)1
_cod_depositor_comments
'Adding full bibliography for 1575404--1575407.cif.'
_cod_database_code               1575405
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 C13-C12A \\sim C13-C12B
 with sigma of 0.02
 N2-C7A \\sim N2-C7B
 with sigma of 0.02
 C40A-C39 \\sim C40B-C39
 with sigma of 0.02
 C12A-C9A \\sim C12B-C9B
 with sigma of 0.02
 C40A-C41A \\sim C40B-C41B
 with sigma of 0.02
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.02
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C11A-C10A \\sim C11B-C10B
 with sigma of 0.02
 C13-C9A \\sim C13-C9B
 with sigma of 0.04
 C13-C11A \\sim C13-C11B
 with sigma of 0.04
 C40A-C43A \\sim C40B-C43B
 with sigma of 0.02
 N2-C10A \\sim N2-C10B
 with sigma of 0.04
 N2-C8A \\sim N2-C8B
 with sigma of 0.04
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 C12A-C10A \\sim C12B-C10B
 with sigma of 0.04
 C12A-C8A \\sim C12B-C8B
 with sigma of 0.04
 C42A-C45A \\sim C42B-C45B
 with sigma of 0.02
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 C7A-C11A \\sim C7B-C11B
 with sigma of 0.04
 C7A-C10A \\sim C7B-C10B
 with sigma of 0.04
 C45A-C46A \\sim C45B-C46A
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.04
 C9A-C11A \\sim C9B-C11B
 with sigma of 0.04
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.04
 C45A-C44A \\sim C45B-C44B
 with sigma of 0.02
 C11A-C8A \\sim C11B-C8B
 with sigma of 0.04
 C10A-C8A \\sim C10B-C8B
 with sigma of 0.04
 C45A-C46B \\sim C45B-C46B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C40A-C42A \\sim C40B-C42B
 with sigma of 0.04
 C40A-C44A \\sim C40B-C44B
 with sigma of 0.04
 C39-C41A \\sim C39-C41B
 with sigma of 0.04
 C39-C43A \\sim C39-C43B
 with sigma of 0.04
 C41A-C45A \\sim C41B-C45B
 with sigma of 0.04
 C41A-C43A \\sim C41B-C43B
 with sigma of 0.04
 C42A-C46A \\sim C42B-C46A
 with sigma of 0.04
 C42A-C44A \\sim C42B-C44B
 with sigma of 0.04
 C42A-C46B \\sim C42B-C46B
 with sigma of 0.04
 C45A-C43A \\sim C45B-C43B
 with sigma of 0.04
 C46A-C44A \\sim C46A-C44B
 with sigma of 0.04
 C44A-C46B \\sim C44B-C46B
 with sigma of 0.04
 C65-C66A \\sim C65-C66B
 with sigma of 0.02
 C67A-C68A \\sim C67B-C68B
 with sigma of 0.02
 C67A-C66A \\sim C67B-C66B
 with sigma of 0.02
 C68A-C71A \\sim C68B-C71B
 with sigma of 0.02
 C69A-C70A \\sim C69B-C70B
 with sigma of 0.02
 C69A-C66A \\sim C69B-C66B
 with sigma of 0.02
 C71A-C70A \\sim C71B-C70B
 with sigma of 0.02
 C65-C67A \\sim C65-C67B
 with sigma of 0.04
 C65-C69A \\sim C65-C69B
 with sigma of 0.04
 C67A-C69A \\sim C67B-C69B
 with sigma of 0.04
 C67A-C71A \\sim C67B-C71B
 with sigma of 0.04
 C68A-C70A \\sim C68B-C70B
 with sigma of 0.04
 C68A-C66A \\sim C68B-C66B
 with sigma of 0.04
 C69A-C71A \\sim C69B-C71B
 with sigma of 0.04
 C70A-C66A \\sim C70B-C66B
 with sigma of 0.04
 C51B-C50A \\sim C51B-C50B
 with sigma of 0.02
 C51B-C48A \\sim C51B-C48B
 with sigma of 0.02
 C50A-C49A \\sim C50B-C49B
 with sigma of 0.02
 C45A-C46A \\sim C45A-C46B
 with sigma of 0.02
 C46A-C49A \\sim C46B-C49B
 with sigma of 0.02
 C46A-C47A \\sim C46B-C47B
 with sigma of 0.02
 C48A-C47A \\sim C48B-C47B
 with sigma of 0.02
 C51B-C49A \\sim C51B-C49B
 with sigma of 0.04
 C51B-C47A \\sim C51B-C47B
 with sigma of 0.04
 C50A-C46A \\sim C50B-C46B
 with sigma of 0.04
 C45A-C49A \\sim C45A-C49B
 with sigma of 0.04
 C45A-C47A \\sim C45A-C47B
 with sigma of 0.04
 C46A-C48A \\sim C46B-C48B
 with sigma of 0.04
 C49A-C47A \\sim C49B-C47B
 with sigma of 0.04
 N6-C59A \\sim N6-C59B
 with sigma of 0.02
 C60A-C59A \\sim C60B-C59B
 with sigma of 0.02
 C60A-C61A \\sim C60B-C61B
 with sigma of 0.02
 C59A-C62A \\sim C59B-C62B
 with sigma of 0.02
 C61A-C64A \\sim C61B-C64B
 with sigma of 0.02
 C64A-C63A \\sim C64B-C63B
 with sigma of 0.02
 C62A-C63A \\sim C62B-C63B
 with sigma of 0.02
 N6-C60A \\sim N6-C60B
 with sigma of 0.04
 N6-C62A \\sim N6-C62B
 with sigma of 0.04
 C60A-C64A \\sim C60B-C64B
 with sigma of 0.04
 C60A-C62A \\sim C60B-C62B
 with sigma of 0.04
 C59A-C61A \\sim C59B-C61B
 with sigma of 0.04
 C59A-C63A \\sim C59B-C63B
 with sigma of 0.04
 C61A-C63A \\sim C61B-C63B
 with sigma of 0.04
 C64A-C62A \\sim C64B-C62B
 with sigma of 0.04
 C72-C73A \\sim C72-C73B
 with sigma of 0.02
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 C73A-C76A \\sim C73B-C76B
 with sigma of 0.02
 C75A-C74A \\sim C75B-C74B
 with sigma of 0.02
 C75A-C78A \\sim C75B-C78B
 with sigma of 0.02
 C78A-C77A \\sim C78B-C77A
 with sigma of 0.02
 C76A-C77A \\sim C76B-C77A
 with sigma of 0.02
 C72-C74A \\sim C72-C74B
 with sigma of 0.04
 C72-C76A \\sim C72-C76B
 with sigma of 0.04
 C73A-C75A \\sim C73B-C75B
 with sigma of 0.04
 C73A-C77A \\sim C73B-C77A
 with sigma of 0.04
 C75A-C77A \\sim C75B-C77A
 with sigma of 0.04
 C74A-C78A \\sim C74B-C78B
 with sigma of 0.04
 C74A-C76A \\sim C74B-C76B
 with sigma of 0.04
3. Restrained planarity
 C81, N7, C79, C87, C80, C82, C86, C83, C85, C84
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C82 \\sim C80 \\sim C79 \\sim C81 \\sim C87 \\sim C85 \\sim C84 \\sim C83 \\sim
N7 \\sim C86: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.05
Uanis(C7A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.005
Uanis(C10B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.005
Uanis(C45B) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C41B) \\sim Ueq,
Uanis(C40B) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.008
5. Rigid body (RIGU) restrains
 C9B, C12B, C11B, C10B, C7B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80, C82, C85, C87, C84, N7, C83, C86, C81, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44B, C43B, C40B, C41B, C42B, C45B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59A, C60A, C61A, C64A, C63A, C62A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59B, C60B, C61B, C64B, C63B, C62B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73B, C76B, C48, C78B, C75B, C74B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46B, C49B, C50B, C51B, C48B, C47B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69B, C66B, C67B, C68B, C71B, C70B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40B, C43B, C44B, C45B, C42B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C73A(0.5) C76A(0.5) H76A(0.5) C77A(0.5) H77A(0.5) C78A(0.5)
 C75A(0.5) H75A(0.5) C74A(0.5) H74A(0.5) H6A(0.5) H6(0.5) C67A(0.5) H67A(0.5)
 C68A(0.5) H68A(0.5) C71A(0.5) C70A(0.5) H70A(0.5) C69A(0.5) H69A(0.5)
 C66A(0.5) H2(0.5) H2A(0.5) C50A(0.67) H50A(0.67) C12A(0.5) C9A(0.5) H9A(0.5)
 C8A(0.5) H8A(0.5) C7A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) H11A(0.5) C45A(0.67)
 C44A(0.67) H44A(0.67) C43A(0.67) H43A(0.67) C40A(0.67) C41A(0.67) H41A(0.67)
 C42A(0.67) H42A(0.67) C46A(0.67) C48A(0.67) H48A(0.67) C49A(0.67) H49A(0.67)
 C47A(0.67) H47A(0.67) C64A(0.5) C61A(0.5) H61A(0.5) C60A(0.5) H60A(0.5)
 C59A(0.5) C62A(0.5) H62A(0.5) C63A(0.5) H63A(0.5) N7(0.75) C79(0.75) H79(0.75)
 C80(0.75) H80(0.75) C81(0.75) H81(0.75) C82(0.75) C87(0.75) C86(0.75)
 H86(0.75) C85(0.75) H85(0.75) C84(0.75) H84(0.75) C83(0.75) H83(0.75) C9B(0.5)
 H9B(0.5) C12B(0.5) C11B(0.5) H11B(0.5) C10B(0.5) H10B(0.5) C7B(0.5) C8B(0.5)
 H8B(0.5) C70B(0.5) H70B(0.5) C69B(0.5) H69B(0.5) C66B(0.5) C67B(0.5) H67B(0.5)
 C68B(0.5) H68B(0.5) C71B(0.5) C47B(0.33) H47B(0.33) C48B(0.33) H48B(0.33)
 C50B(0.33) H50B(0.33) C49B(0.33) H49B(0.33) C46B(0.33) C64B(0.5) C61B(0.5)
 H61B(0.5) C60B(0.5) H60B(0.5) C59B(0.5) C62B(0.5) H62B(0.5) C63B(0.5)
 H63B(0.5) C73B(0.5) C76B(0.5) H76B(0.5) C48(0.5) H48(0.5) C78B(0.5) C75B(0.5)
 H75B(0.5) C74B(0.5) H74B(0.5) C45B(0.33) C44B(0.33) H44B(0.33) C43B(0.33)
 H43B(0.33) C40B(0.33) C41B(0.33) H41B(0.33) C42B(0.33) H42B(0.33)
7.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C56(H56), N3(H3), C16(H16), C76A(H76A), C77A(H77A), C75A(H75A),
 C74A(H74A), N6(H6A), N6(H6), C17(H17), C15(H15), C34(H34), C53(H53), C14(H14),
 C54(H54), C24(H24), C29(H29), C30(H30), C67A(H67A), C68A(H68A), C70A(H70A),
 C69A(H69A), C28(H28), C27(H27), N2(H2), N2(H2A), C33(H33), C50A(H50A),
 C9A(H9A), C8A(H8A), C10A(H10A), C11A(H11A), C3(H3A), C23(H23), C44A(H44A),
 C43A(H43A), C41A(H41A), C42A(H42A), C22(H22), C48A(H48A), C49A(H49A), C4(H4),
 C36(H36), C35(H35), C1(H1), C47A(H47A), C21(H21), C61A(H61A), C60A(H60A),
 C62A(H62A), C63A(H63A), C2(H2B), C79(H79), C80(H80), C81(H81), C86(H86),
 C85(H85), C84(H84), C83(H83), C9B(H9B), C11B(H11B), C10B(H10B), C8B(H8B),
 C70B(H70B), C69B(H69B), C67B(H67B), C68B(H68B), C47B(H47B), C48B(H48B),
 C50B(H50B), C49B(H49B), C61B(H61B), C60B(H60B), C62B(H62B), C63B(H63B),
 C76B(H76B), C48(H48), C75B(H75B), C74B(H74B), C44B(H44B), C43B(H43B),
 C41B(H41B), C42B(H42B)
7.b Fitted hexagon refined as free rotating group:
 C73A(C76A,C77A,C78A,C75A,C74A), C67A(C68A,C71A,C70A,C69A,C66A), C12A(C9A,C8A,
 C7A,C10A,C11A), C45A(C44A,C43A,C40A,C41A,C42A), C64A(C61A,C60A,C59A,C62A,C63A),
  C82(C87,C86,C85,C84,C83), C9B(C12B,C11B,C10B,C7B,C8B), C70B(C69B,C66B,C67B,
 C68B,C71B), C64B(C61B,C60B,C59B,C62B,C63B), C73B(C76B,C48,C78B,C75B,C74B),
 C45B(C44B,C43B,C40B,C41B,C42B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              47204
_shelx_fab_checksum              80475
_olex2_submission_special_instructions 'No special instructions were received'