Expansion of Pore Size and Interlayer Distance in a Kagomé-Type MOF Engineered through the Geometric Features of Azulene
Takahara, Teppei; Usuba, Junichi; Kusaka, Shinpei; Hijikata, Yuh; Iguchi, Hiroaki; Kato, Kenichi; Matsuda, Ryotaro; Chemical Communications  (2026) –; doi:10.1039/D6CC00074F

data_7135466
_publ_section_title
;
 Expansion of pore size and interlayer distance in a Kagom&#xe9;-type MOF
 engineered through the geometric features of azulene.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6346
_journal_page_last               6350
_journal_paper_doi               10.1039/d6cc00074f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C24 H16 Cu2 O10, 1.2[C2H5OH], 1.2[C2H5OH]'
_chemical_formula_sum            'C24 H16 Cu2 O10'
_chemical_formula_weight         591.45
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.057(6)
_cell_length_b                   19.057(6)
_cell_length_c                   7.058(4)
_cell_measurement_reflns_used    13457
_cell_measurement_temperature    95
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.652871
_cell_volume                     2219.8(16)
_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      95.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'Pilatus3 S6M'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'single-axis diffractometer'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            96615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         35.542
_diffrn_reflns_theta_min         1.302
_diffrn_source                   synchrotron
_diffrn_source_type              'Multipole Wiggler, KEK PF beamline BL-5A'
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+1.0214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2254
_reflns_number_total             2989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00074f2.cif
_cod_data_source_block           Azln-KGM-assyn
_cod_depositor_comments          'Adding full bibliography for 7135466.cif.'
_cod_original_cell_volume        2219.8(19)
_cod_database_code               7135466
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3a(0.5) H3b(0.5)
3.a Rotating group:
 O3(H3a,H3b)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C5(H5), C6(H6)
;
_shelx_res_checksum              96014
_shelx_hkl_checksum              41962
_shelx_fab_checksum              3552
_olex2_submission_special_instructions 'No special instructions were received'