Self-assembly of a tellurotungstate skeleton inlaid with Ce(III) for efficient photocatalytic synthesis of quinazolines.
Lin, Xiao-Ling; Cao, Jia-Wei; Li, Shi-Xiong; Liu, Yu-Feng; Yang, Guo-Ping; Chemical communications (Cambridge, England) 62 (2026) 2619–2623; doi:10.1039/d5cc06602f

data_7135487
_publ_section_title
;
 Self-assembly of a tellurotungstate skeleton inlaid with Ce(III) for
 efficient photocatalytic synthesis of quinazolines.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2619
_journal_page_last               2623
_journal_paper_doi               10.1039/d5cc06602f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'Ce0.042 K0.011 Na0.032 O1.778 Te0.042 W0.466, 0[]'
_chemical_formula_sum            'Ce8 K5 O336 Te8 W88'
_chemical_formula_weight         23892.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-11-20 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.599(4)
_cell_length_b                   38.599(4)
_cell_length_c                   27.820(7)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    296.30
_cell_measurement_theta_max      26.110
_cell_measurement_theta_min      2.493
_cell_volume                     41449(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.30
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            174270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.805
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    25.855
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1800 before and 0.1071 after correction.
The Ratio of minimum to maximum transmission is 0.1795.
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    3.829
_exptl_crystal_description       block
_exptl_crystal_F_000             40700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.113
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         18251
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0707
_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^)+(0.0780P)^2^+5501.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13882
_reflns_number_total             18251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06602f2.cif
_cod_data_source_block           m17119_0m_sq
_cod_original_cell_volume        41448(12)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7135487
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.104
_shelx_estimated_absorpt_t_min   0.070
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O47) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O87) \\sim Ueq, Uanis(O87) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O86) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(K1) \\sim Ueq, Uanis(K3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Others
 Fixed Sof: K2(0.5) K1(0.25) K4(0.25) K3(0.25) O86(0.5)
;
_shelx_res_checksum              86342
_shelx_hkl_checksum              4244
_shelx_fab_checksum              99565
_olex2_submission_special_instructions 'No special instructions were received'