A novel threefold interpenetrated zirconium metal-organic framework exhibiting separation ability for strong acids.
Shiraishi, Kyoko; Otsubo, Kazuya; Kato, Kenichi; Sadakiyo, Masaaki; Chemical science 15 (2024) 1441–1448; doi:10.1039/d3sc04171a

data_1570620
_publ_section_title
;
 A novel threefold interpenetrated zirconium metal-organic framework
 exhibiting separation ability for strong acids.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1441
_journal_page_last               1448
_journal_paper_doi               10.1039/d3sc04171a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C60.33 H36.33 O64.66 Zr12'
_chemical_formula_sum            'C60.33 H36.33 O64.66 Zr12'
_chemical_formula_weight         2890.433
_chemical_name_common            Zr-BPT
_space_group_crystal_system      trigonal
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_audit_update_record
;
2023-06-20 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   26.659(1)
_cell_length_b                   26.659(1)
_cell_length_c                   10.1030(4)
_cell_measurement_temperature    298(2)
_cell_volume                     6218.3(4)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'gapless MYTHEN-modular detector'
_diffrn_detector_type            'Photon Counting'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.800100
_diffrn_source                   'SPring-8, BL44B2'
_exptl_absorpt_coefficient_mu    1.418
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.5438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             2791.18
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        70.0005
_pd_meas_2theta_range_min        0.9928
_pd_meas_number_of_points        6929
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0099
_pd_proc_2theta_range_max        40.0034
_pd_proc_2theta_range_min        0.9928
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.05173
_pd_proc_ls_prof_wR_expected     0.02614
_pd_proc_ls_prof_wR_factor       0.07370
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.8194
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     183
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.02075
_refine_ls_R_Fsqd_factor         0.02075
_refine_ls_R_I_factor            0.04695
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d3sc04171a2.cif
_cod_data_source_block           Zr-BPT
_cod_depositor_comments          'Adding full bibliography for 1570620.cif.'
_cod_original_cell_volume        6218.1(5)
_cod_database_code               1570620