Deciphering the Stimuli-Responsive Behavior of TPPE-Incorporated Flexible Metal-Organic Frameworks
Fan, You; Zhu, Zhikai; Zhou, Shuo; Gorelli, Federico; Ye, Yuchen; Hu, Huixin; Zhang, Shenghan; Dong, Hongliang; Liao, Chang-Zhong; Zhang, Ziyou; Chen, Zhiqiang; Chemical Science  (2026) –; doi:10.1039/D5SC09651K

data_1577030
_publ_section_title
;
 Deciphering the stimuli-responsive behavior of TPPE-incorporated flexible
 metal-organic frameworks.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10281
_journal_page_last               10289
_journal_paper_doi               10.1039/d5sc09651k
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C66 H60 Cd2 N4 O8, 18[H2O]'
_chemical_formula_sum            'C66 H96 Cd2 N4 O26'
_chemical_formula_weight         1586.26
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.657(4)
_cell_length_b                   16.657(4)
_cell_length_c                   47.635(16)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.656
_cell_measurement_theta_min      2.150
_cell_volume                     11446(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            88090
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        23.455
_diffrn_reflns_theta_max         23.455
_diffrn_reflns_theta_min         1.412
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.6974.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         11157
_refine_ls_number_restraints     978
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0564P)^2^+34.5571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9209
_reflns_number_total             11157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09651k2.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1577030.cif.
;
_cod_original_cell_volume        11446(6)
_cod_database_code               1577030
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.85(6)
 0.15(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C21 = N1-C25 = N2-C41 = N2-C42
 1.3288 with sigma of 0.01
 C16-C12 = C17-C16 = C16-C15 = C19-C15 = C15-C14 = C18-C16 = C13-C12 = C14-C13
 1.54 with sigma of 0.01
 C8-C6 = C6-C2 = C7-C6 = C6-C5 = C9-C5 = C5-C4 = C4-C3 = C3-C2
 1.54 with sigma of 0.01
 C22-C21 = C25-C24 = C41-C40 = C43-C42
 1.3872 with sigma of 0.01
 C23-C22 = C24-C23 = C40-C39 = C43-C39
 1.3852 with sigma of 0.01
 C24-C21 = C22-C25 = C41-C43 = C42-C40
 2.7076 with sigma of 0.02
 Cd1_$1-N2A \\sim Cd1_$1-N2
 with sigma of 0.01
 C2A-C10 \\sim C5-C10
 with sigma of 0.01
 C15A-C11 \\sim C12-C11
 with sigma of 0.01
 C20-C15 \\sim C20-C12A
 with sigma of 0.01
 C5A-C1 \\sim C2-C1
 with sigma of 0.01
4. Restrained planarity
 C26, N1, C21, C22, C23, C24, C25
 with sigma of 0.01
 C36, N2, C39, C40, C41, C42, C43
 with sigma of 0.01
 C36, N2A, C39A, C40A, C41A, C42A, C43A
 with sigma of 0.01
 C26, N1A, C21A, C22A, C23A, C24A, C25A
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
C36 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim N2A \\sim N2A \\sim
C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cd1 \\sim C26 \\sim C26 \\sim N1 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C25 \\sim N1A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C10 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C20 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C11: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
6. Same fragment restrains
{Cd1, C26, N1A, C21A, C22A, C23A, C24A, C25A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Cd1, C26, N1, C21, C22, C23, C24, C25}
{C36, N2A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C36, N2, C39, C40, C41, C42, C43}
{C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C2, C3, C4, C5, C6, C7, C8, C9}
{C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C12, C13, C14, C15, C16, C17, C18, C19}
7. Others
 Sof(N1A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=1-FVAR(1)
 Sof(N1)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=FVAR(1)
 Sof(N2A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=Sof(C43A)=Sof(H43A)=1-FVAR(2)
 Sof(N2)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=
 Sof(C43)=Sof(H43)=FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(3)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(3)
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=
 Sof(H14D)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=1-FVAR(4)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(4)
8.a Riding coordinates:
 C17A(H17D,H17E,H17F), C19A(H19D,H19E,H19F)
8.b Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C2A(H2A), C12A(H12A)
8.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B), C3A(H3AA,H3AB),
 C4A(H4AA,H4AB), C13A(H13C,H13D), C14A(H14C,H14D)
8.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30),
 C31(H31), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43), C37(H37),
  C38(H38), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51),
 C53(H53), C54(H54), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63), C64(H64),
  C65(H65), C66(H66), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A)
8.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,
 H8AC), C9A(H9AA,H9AB,H9AC), C18A(H18D,H18E,H18F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1080 electrons were 
found in a volume of 3558\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
18[H2O] per Asymmetric Unit 
which account for 1080 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              69350
_shelx_fab_checksum              98355
_olex2_submission_special_instructions 'No special instructions were received'