A Zn(II)-Based Metal–Organic Framework Constructed from Cyclotriphosphazene Hexacarboxylate and π-Conjugated Bisterpyridine Ligands for Dual Applications in Dye Photodegradation and VOC Sensing
Özcan, Elif; Dalton Transactions  (2026) –; doi:10.1039/D6DT00537C

data_7720779
_publ_section_title
;
 A Zn(II)-based metal-organic framework constructed from
 cyclotriphosphazene hexacarboxylate and &#x3c0;-conjugated bisterpyridine
 ligands for dual applications in dye photodegradation and VOC sensing.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7662
_journal_page_last               7673
_journal_paper_doi               10.1039/d6dt00537c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C114 H72 N15 O18 P3 Zn4, 2[HCOO], 2[H2O], 4[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C128 H108 N19 O29 P3 Zn4'
_chemical_formula_weight         2730.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.065(3)
_cell_angle_beta                 83.323(3)
_cell_angle_gamma                70.045(3)
_cell_formula_units_Z            2
_cell_length_a                   14.7500(10)
_cell_length_b                   18.5661(13)
_cell_length_c                   24.1716(18)
_cell_measurement_reflns_used    7008
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.21
_cell_measurement_theta_min      2.26
_cell_volume                     6177.8(8)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            117279
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         1.460
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7349
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9273.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         22037
_refine_ls_number_restraints     1147
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1004P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10059
_reflns_number_total             22037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00537c2.cif
_cod_data_source_block           24gtu079_h6l_zn_dmf_h2o_0m
_cod_depositor_comments          'Adding full bibliography for 7720779.cif.'
_cod_database_code               7720779
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O16-C28 = O15-C28
 1.23 with sigma of 0.01
 C28-C24
 1.45 with sigma of 0.01
 C46-C39
 1.45 with sigma of 0.01
 O11-C46 = O12-C46
 1.25 with sigma of 0.005
 O11-O12
 2.241 with sigma of 0.01
 O15-O16
 2.241 with sigma of 0.01
 C36-C41 \\sim C36-C44
 with sigma of 0.02
 C36-C37 \\sim C36-C43
 with sigma of 0.02
 C40-C41 \\sim C45-C44
 with sigma of 0.02
 C40-C39 \\sim C45-C39
 with sigma of 0.02
 C39-C38 \\sim C39-C42
 with sigma of 0.02
 C37-C38 \\sim C43-C42
 with sigma of 0.02
 C36-C40 \\sim C36-C45
 with sigma of 0.04
 C36-C38 \\sim C36-C42
 with sigma of 0.04
 C41-C39 \\sim C44-C39
 with sigma of 0.04
 C39-C37 \\sim C39-C43
 with sigma of 0.04
3. Restrained planarity
 C46, O12, O11, C39
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Others
 Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=1-
 FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
  C50(H50), C53(H53), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
 C63(H63), C64(H64), C66(H66), C67(H67), C69(H69), C71(H71), C74(H74), C75(H75),
  C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86), C89(H89), C91(H91), C94(H94), C95(H95), C96(H96),
  C97(H97), C99(H99), C100(H100), C102(H102), C103(H103), C105(H105),
 C108(H108), C109(H109), C110(H110), C111(H111), C113(H113), C115(H115),
 C116(H116), C117(H117), C118(H118)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              80246
_shelx_fab_checksum              41254
_olex2_submission_special_instructions 'No special instructions were received'