<i>In situ</i> confinement of ultra-small metal nanoparticles in redox-active zirconium MOFs for catalysis.
Li, Fugang; Huang, Jinyi; Meng, Yuxuan; Li, Ji; Zhang, Liangliang; Sheng, Daopeng; Chemical communications (Cambridge, England) 60 (2024) 8708–8711; doi:10.1039/d4cc01976h

data_7133365
_publ_section_title
;
 <i>In situ</i> confinement of ultra-small metal nanoparticles in
 redox-active zirconium MOFs for catalysis.
;
_journal_issue                   66
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8708
_journal_page_last               8711
_journal_paper_doi               10.1039/d4cc01976h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C68 H40 N4 O32 Zr6, 8[C3H7NO]'
_chemical_formula_sum            'C68 H40 N4 O32 Zr6'
_chemical_formula_weight         1972.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-06-01
_audit_creation_method
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.936(2)
_cell_length_b                   30.464(4)
_cell_length_c                   31.068(4)
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_cell_measurement_temperature    100(2)
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_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4535
_diffrn_reflns_av_unetI/netI     0.2175
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42911
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        23.359
_diffrn_reflns_theta_max         23.359
_diffrn_reflns_theta_min         2.367
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3183
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1319
_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^)+(0.1539P)^2^+33.6293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.3014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1713
_reflns_number_total             3183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01976h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133365--7133366.cif.'
_cod_original_cell_volume        16975(3)
_cod_database_code               7133365
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim N1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6: within 3.7A
with sigma of 0.005 and sigma for terminal atoms of 0.001 within 3.7A
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              93117
_shelx_hkl_checksum              994
_shelx_fab_checksum              51881
_olex2_submission_special_instructions 'No special instructions were received'