Deciphering the guest-free crystal structures and thermal breathing of the flexible metal-organic frameworks ZIF-7 and ZIF-9
Koutsianos, Athanasios; Svensson Grape, Erik; Pallach, Roman; Keupp, Julian; Schmid, Rochus; Inge, Andrew Ken; Henke, Sebastian; Chemical Science  (2026) –; doi:10.1039/D5SC08614K

data_1576491
_publ_section_title
;
 Deciphering the guest-free crystal structures and thermal breathing of
 the flexible metal-organic frameworks ZIF-7 and ZIF-9.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7193
_journal_paper_doi               10.1039/d5sc08614k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C42 H30 Co3 N12'
_chemical_formula_weight         879.59
_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_method           SHELXL-2018/1
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 108.14(3)
_cell_angle_gamma                94.47(3)
_cell_formula_units_Z            2
_cell_length_a                   11.340(2)
_cell_length_b                   14.680(3)
_cell_length_c                   14.610(3)
_cell_measurement_reflns_used    23530
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      0.899
_cell_measurement_theta_min      0.054
_cell_volume                     2106.7(10)
_computing_cell_refinement
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_data_collection
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, & Wei Wan.
(2018, April 11). Instamatic (Version 0.6).
Zenodo. http://doi.org/10.5281/zenodo.1217026
;
_computing_data_reduction
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'JEOL JEM 2100 LaB6'
_diffrn_radiation_type           electron
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_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23530
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.054
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       stubby
_exptl_crystal_F_000             331
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.210
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_refine_ls_extinction_coef       1870(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1501
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2534P)^2^+0.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3922
_refine_ls_wR_factor_ref         0.4509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4375
_reflns_number_total             7572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08614k2.cif
_cod_data_source_block           np_ZIF-9_3DED
_cod_depositor_comments
'Adding full bibliography for 1576489--1576492.cif.'
_cod_original_cell_volume        2106.7(9)
_cod_database_code               1576491
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              75225