Chemical and mechanical modifications of flexible metal-organic frameworks for enhancing photocatalysis.
Liu, Yi-Fan; He, Huihui; Gao, Lei; Liang, Rong-Ran; Li, Ji; Huang, Jinyi; Yin, Ya; Meng, Yuxuan; Zhong, Yuxiu; Luo, Rengan; Zhang, Liang-Liang; Zhou, Hong-Cai; Yuan, Shuai; Chemical science 16 (2025) 14995–15003; doi:10.1039/d5sc02797g

data_1575186
_publ_section_title
;
 Chemical and mechanical modifications of flexible metal-organic
 frameworks for enhancing photocatalysis.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              14995
_journal_page_last               15003
_journal_paper_doi               10.1039/d5sc02797g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C108 H72 O32 Zr6, 2(H4)'
_chemical_formula_sum            'C108 H80 O32 Zr6'
_chemical_formula_weight         2437.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   49.038(7)
_cell_length_b                   49.038(7)
_cell_length_c                   16.641(3)
_cell_measurement_reflns_used    167163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0.4
_cell_volume                     34656(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1801
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            91593
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.350
_exptl_crystal_description       stick
_exptl_crystal_F_000             3672
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         10975
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.1138
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+64.0348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.3556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6737
_reflns_number_total             10975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02797g2.cif
_cod_data_source_block           128
_cod_depositor_comments
'Adding full bibliography for 1575186--1575189.cif.'
_cod_original_cell_volume        34656(12)
_cod_database_code               1575186
_shelx_shelxl_version_number     2014/7
_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. Restrained distances
 C8-C14' \\sim C8-C14
 with sigma of 0.02
 C11-C13' \\sim C11-C13
 with sigma of 0.02
 C14'-C13' \\sim C14-C13
 with sigma of 0.02
 C8-C13' \\sim C8-C13
 with sigma of 0.04
 C11-C14' \\sim C11-C14
 with sigma of 0.04
 C8-C9' \\sim C8-C9
 with sigma of 0.02
 C11-C10' \\sim C11-C10
 with sigma of 0.02
 C9'-C10' \\sim C9-C10
 with sigma of 0.02
 C8-C10' \\sim C8-C10
 with sigma of 0.04
 C11-C9' \\sim C11-C9
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C11
\\sim C12 \\sim C9' \\sim C10' \\sim C13' \\sim C14' \\sim C9 \\sim C10 \\sim
C13 \\sim C14: within 3.7A with sigma of 0.005 and sigma for terminal atoms of
0.001 within 3.7A
4. Others
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=1-FVAR(1)
 Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=1-FVAR(2)
 Sof(C9')=Sof(H9')=Sof(C10')=Sof(H10')=FVAR(2)
 Fixed Sof: H(0.5) HA(0.5) H6A(0.5) H6B(0.5)
5.a Rotating group:
 O5(H,HA), O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9'(H9'), C10'(H10'), C13'(H13'), C14'(H14'),
 C9(H9), C10(H10), C13(H13), C14(H14)
;
_shelx_res_checksum              83228
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20