One-Dimensional Mixed-valence Ce(III)/Ce(IV)-Containing Arsenotungstate for Photocatalytic Synthesis of Quinazolines
Wang, Hao-Zhe; Wu, Jun; Liu, Haoqi; Huang, Xiao-Chao; Liu, Yufeng; Yang, Guo-Ping; Chemical Communications  (2026) –; doi:10.1039/D6CC00970K

data_7135661
_publ_section_title
;
 One-dimensional mixed-valence Ce(III)/Ce(IV)-containing arsenotungstate
 for photocatalytic synthesis of quinazolines.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7830
_journal_page_last               7834
_journal_paper_doi               10.1039/d6cc00970k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'As4 Ce8 Na3 O150 W36, 14(O)'
_chemical_formula_sum            'As4 Ce8 Na3 O164 W36'
_chemical_formula_weight         10732.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2026-01-13 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.821(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.302(9)
_cell_length_b                   25.367(4)
_cell_length_c                   19.725(3)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.085
_cell_measurement_theta_min      2.200
_cell_volume                     22089(7)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            92947
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         1.911
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              Microfocus
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    20.950
_exptl_absorpt_correction_T_max  0.0183
_exptl_absorpt_correction_T_min  0.0039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0978 after correction.
The Ratio of minimum to maximum transmission is 0.2131.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_description       block
_exptl_crystal_F_000             18420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.136
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         19924
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.304
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+87.8308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14559
_reflns_number_total             19924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00970k2.cif
_cod_data_source_block           m16630_0m_a
_cod_depositor_comments          'Adding full bibliography for 7135661.cif.'
_cod_original_cell_volume        22090(6)
_cod_database_code               7135661
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.145
_shelx_estimated_absorpt_t_min   0.082
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Shared sites
{W18, O41}
{W20, O83}
{W22, O21}
{W17, O85}
{W19, O43}
{W21, O87}
2. Uiso/Uaniso restraints and constraints
Uanis(O37) \\sim Ueq, Uanis(O89) \\sim Ueq, Uanis(O90) \\sim Ueq, Uanis(O97)
\\sim Ueq, Uanis(O95) \\sim Ueq, Uanis(O98) \\sim Ueq, Uanis(O99) \\sim Ueq,
Uanis(O96) \\sim Ueq, Uanis(O79) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(W18) = Uanis(O41)
Uanis(W20) = Uanis(O83)
Uanis(W22) = Uanis(O21)
Uanis(W17) = Uanis(O85)
Uanis(W19) = Uanis(O43)
Uanis(W21) = Uanis(O87)
3. Others
 Fixed Sof: O5(0.5) O19(0.5) O39(0.5) O77(0.5) O79(0.5) O81(0.5) O95(0.5)
 O96(0.5) O97(0.5) O98(0.5) O99(0.5) W18(0.5) W19(0.5) W22(0.5) W20(0.5)
 W17(0.5) W21(0.5) O21(0.5) O41(0.5) O43(0.5) O83(0.5) O85(0.5) O87(0.5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              79417
_shelx_fab_checksum              63725
_olex2_submission_special_instructions 'No special instructions were received'