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_1575404
_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         'C27 H21 N3 O4 Zn, 2(C5 H5 N)'
_chemical_formula_sum            'C37 H31 N5 O4 Zn'
_chemical_formula_weight         675.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-13
_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                90
_cell_angle_beta                 98.650(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7431(13)
_cell_length_b                   9.2259(10)
_cell_length_c                   17.642(2)
_cell_measurement_reflns_used    1041
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.0370
_cell_measurement_theta_min      3.8090
_cell_volume                     1567.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -100.00 -74.00   0.50   12.00    --  -16.10  45.00  60.00   52
  2  \w    -50.00 -17.00   0.50   12.00    --  -16.10  45.00  60.00   66
  3  \w    -15.00  11.00   0.50   12.00    --  -16.10  45.00  60.00   52
  4  \w   -105.00  73.00   0.50   12.00    --  -16.10  45.00  30.00  356
  5  \w    -49.00  19.00   0.50   12.00    --  -16.10  45.00 120.00  136
  6  \w    -98.00 -54.00   0.50   12.00    --  -16.10  45.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Avance D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         3.650
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0341P)^2^+0.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2121
_reflns_number_total             2983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01321f2.cif
_cod_data_source_block           pum210_py
_cod_depositor_comments
'Adding full bibliography for 1575404--1575407.cif.'
_cod_original_cell_volume        1567.7(3)
_cod_database_code               1575404
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Zn'
_chemical_oxdiff_usercomment     200K
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.979
_diffrn_oxdiff_ac3_digest_hkl    41abb664d1652e249c44001f045ddf5bada87d
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C19, N4}
3. Restrained distances
 C20_$1-C18
 1.39 with sigma of 0.001
4. Others
 Fixed Sof: N4(0.5) C19(0.5) H19(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C8(H8), C13(H13), C11(H11), C7(H7), C5(H5), C1(H1),
 C15(H15), C2(H2), C4(H4), C18(H18), C20(H20), C3(H3), C17(H17), C16(H16),
 C19(H19)
;
_shelx_res_checksum              78037
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.599