A Family of 2,8-Quinolinediol-Functionalized Titanium-Oxo Clusters with Tunable Photoelectric Properties
Wang, Qi; Li, Haoran; Jin, Xinuo; Gao, Wendi; Peng, Hui; Cai, Yuqing; Zi, Wenwen; Yin, Wenyu; Hou, Jinle; Sun, Di; CrystEngComm  (2026) –; doi:10.1039/D6CE00092D

data_7251798
_publ_section_title
;
 A family of 2,8-quinolinediol-functionalized titanium-oxo clusters with
 tunable photoelectric properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2373
_journal_page_last               2381
_journal_paper_doi               10.1039/D6CE00092D
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C45 H95 N O24 Ti7'
_chemical_formula_sum            'C45 H95 N O24 Ti7'
_chemical_formula_weight         1369.51
_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             2024-11-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-01-30 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.187(6)
_cell_angle_beta                 99.125(5)
_cell_angle_gamma                97.103(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8028(6)
_cell_length_b                   14.1791(9)
_cell_length_c                   21.4908(15)
_cell_measurement_reflns_used    6282
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.0130
_cell_measurement_theta_min      3.8500
_cell_volume                     3439.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -62.00 -36.00   1.00   32.50    --   11.54 -77.00 -60.00   26
  2  \w    -24.00  50.00   1.00   32.50    --   11.54 -99.00 120.00   74
  3  \w    -17.00  80.00   1.00   32.50    --   11.54  57.00   0.00   97
  4  \w    -59.00  33.00   1.00   32.50    --   11.54 -57.00-150.00   92
  5  \w    -24.00   2.00   1.00   32.50    --   11.54 -37.00 -60.00   26
  6  \w    -78.00 -53.00   1.00   32.50    --  -11.69 178.00-150.00   25
  7  \w    -18.00  29.00   1.00   32.50    --  -11.69 -99.00  90.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0297050000
_diffrn_orient_matrix_UB_12      -0.0197761000
_diffrn_orient_matrix_UB_13      -0.0321699000
_diffrn_orient_matrix_UB_21      0.0136066000
_diffrn_orient_matrix_UB_22      -0.0465296000
_diffrn_orient_matrix_UB_23      0.0027835000
_diffrn_orient_matrix_UB_31      -0.0522858000
_diffrn_orient_matrix_UB_32      -0.0105843000
_diffrn_orient_matrix_UB_33      0.0114257000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29918
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         11703
_refine_ls_number_restraints     1157
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1306P)^2^+1.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6338
_reflns_number_total             11703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00092d2.cif
_cod_data_source_block           Ti7
_cod_depositor_comments
'Adding full bibliography for 7251797--7251799.cif.'
_cod_database_code               7251798
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.864
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C13-C12 = C11-C10 = C18-C19 = C21-C20 = C23-C22 = C25-C24 = C27-C26 = C17-C16
 = C14-C15 = C43-C42 = C39-C38 = C35-C34 = C41-C40 = C44-O19 = C37-C36 = C31-
 C30 = C29-C28 = C33-C32
 1.55 with sigma of 0.01
 C49-C48 = C21-C20
 1.55 with sigma of 0.01
 C27A-C26A = C27-C26
 1.55 with sigma of 0.01
 O13-C30
 1.4 with sigma of 0.01
 C27A-O10
 2.5 with sigma of 0.01
 C44-C45
 1.55 with sigma of 0.01
 C37-C36 = C37A-C36A
 1.55 with sigma of 0.01
 C34A-C35A = C35-C34
 1.55 with sigma of 0.01
 C15A-C14A = C14-C15
 1.55 with sigma of 0.01
 C29-C28 = C29A-C28A
 1.55 with sigma of 0.01
 C33A-C32A = C33-C32
 1.55 with sigma of 0.01
 C11A-C10A = C11-C10
 1.55 with sigma of 0.01
 C47-C46 = C19-C18
 1.55 with sigma of 0.01
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C41A-C40A \\sim C41-C40
 with sigma of 0.02
3. 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 C10A \\sim C11 \\sim C11A \\sim C12 \\sim C13 \\sim C14 \\sim
C14A \\sim C15 \\sim C15A \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C26A \\sim
C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29 \\sim C29A \\sim C30 \\sim C30A
\\sim C31 \\sim C31A \\sim C32 \\sim C32A \\sim C33 \\sim C33A \\sim C34 \\sim
C34A \\sim C35 \\sim C35A \\sim C36 \\sim C36A \\sim C37 \\sim C37A \\sim C38
\\sim C39 \\sim C40 \\sim C40A \\sim C41 \\sim C41A \\sim C42 \\sim C43 \\sim
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.03 within 3.8A
C49 \\sim C48 \\sim C21 \\sim C20 \\sim O8: within 3.8A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 3.8A
O10 \\sim C26 \\sim C26A \\sim C27 \\sim C27A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O13 \\sim C30 \\sim C30A \\sim C31 \\sim C31A: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
O5 \\sim O11 \\sim C16 \\sim C17 \\sim C24 \\sim C25: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
O19 \\sim C44 \\sim C45: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
O22 \\sim C36 \\sim C36A \\sim C37 \\sim C37A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O15 \\sim C34 \\sim C34A \\sim C35 \\sim C35A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O6 \\sim C14 \\sim C14A \\sim C15 \\sim C15A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O12 \\sim C28 \\sim C28A \\sim C29 \\sim C29A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O17 \\sim C40 \\sim C40A \\sim C41 \\sim C41A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O14 \\sim C32 \\sim C32A \\sim C33 \\sim C33A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
O3 \\sim C10 \\sim C10A \\sim C11 \\sim C11A: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3.8A
C46 \\sim C19 \\sim C47 \\sim C18 \\sim O7: within 3.8A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 3.8A
Uanis(O13) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(3)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(3)
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(4)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(4)
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(5)
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(6)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(6)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(7)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(7)
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(8)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(8)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(9)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(9)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(10)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(10)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D), C12(H12A,H12B), C14(H14A,H14B), C14A(H14C,
 H14D), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B),
 C24(H24A,H24B), C26(H26A,H26B), C26A(H26C,H26D), C28(H28A,H28B), C28A(H28C,
 H28D), C30(H30A,H30B), C30A(H30C,H30D), C32(H32A,H32B), C32A(H32C,H32D),
 C34(H34A,H34B), C34A(H34C,H34D), C36(H36A,H36B), C36A(H36C,H36D), C38(H38A,
 H38B), C40(H40A,H40B), C40A(H40C,H40D), C42(H42A,H42B), C44(H44A,H44B),
 C46(H46A,H46B), C48(H48A,H48B)
5.b Me refined with everything fixed:
 C27A(H27D,H27E,H27F), C31A(H31D,H31E,H31F), C49(H49A,H49B,H49C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C15A(H15D,H15E,H15F), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C35(H35A,H35B,H35C), C35A(H35D,H35E,
 H35F), C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C43(H43A,H43B,H43C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              19413
_shelx_fab_checksum              44119
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.938
_oxdiff_exptl_absorpt_empirical_full_min 0.427