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_1575187
_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 H64 O32 Zr6'
_chemical_formula_sum            'C108 H64 O32 Zr6'
_chemical_formula_weight         2420.91
_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             2024-07-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-28 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                   50.076(5)
_cell_length_b                   50.076(5)
_cell_length_c                   15.169(3)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.96
_cell_measurement_theta_min      2.30
_cell_volume                     32942(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6391
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.756
_diffrn_reflns_theta_max         20.756
_diffrn_reflns_theta_min         1.342
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.366
_exptl_crystal_description       needle
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     595
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+0.6090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4547
_reflns_number_total             6391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02797g2.cif
_cod_data_source_block           130
_cod_depositor_comments
'Adding full bibliography for 1575186--1575189.cif.'
_cod_original_cell_volume        32942(9)
_cod_database_code               1575187
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80(6)
 0.20(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C9'-C10' = C10'-C11' = C11'-C12' = C12'-C13 = C14-C9'
 1.39 with sigma of 0.01
 C2-C3' = C3'-C4' = C4'-C5' = C5'-C6' = C6'-C7' = C7'-C2
 1.39 with sigma of 0.01
4. Restrained planarity
 C2, C3', C4', C5', C6', C7', C12'
 with sigma of 0.02
 C5', C9', C10', C11', C12', C13, C14
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim O1 \\sim O2 \\sim O3
\\sim O4 \\sim O5 \\sim O6 \\sim Zr1 \\sim Zr2: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
Uanis(C6) = Uanis(C6')
Uanis(C7) = Uanis(C7')
Uanis(C9) = Uanis(C9')
Uanis(C10) = Uanis(C10')
Uanis(C11) = Uanis(C11')
Uanis(C12) = Uanis(C12')
6. Others
 Fixed Sof: H6A(0.5) H6B(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5)
 H6(0.5) C7(0.5) H7(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5)
 C3'(0.5) H3'(0.5) C4'(0.5) H4'(0.5) C5'(0.5) C6'(0.5) H6'(0.5) C7'(0.5)
 H7'(0.5) C9'(0.5) C10'(0.5) H10'(0.5) C11'(0.5) H11'(0.5) C12'(0.5)
7.a Riding coordinates:
 O5(H5), O6(H6A,H6B)
7.b :
 C2(C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C3',C4',C5',C6',C7',C9',C10',C11',
 C12')
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C3'(H3'), C4'(H4'),
 C6'(H6'), C7'(H7'), C10'(H10'), C11'(H11')
;
_shelx_res_checksum              84816
_shelx_fab_checksum              34920
_olex2_submission_special_instructions 'No special instructions were received'