Development of a boron-doping strategy to activate luminescence in a non-emissive silver-incorporated polyoxoniobate.
Hong, Li-Hao; Qian, De-Qing; Lin, Yan-Jia; Yue, Sheng-Nan; Huang, Xing; Li, Hao-Hong; Li, Xin-Xiong; Zheng, Shou-Tian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17259–17266; doi:10.1039/d5dt02299a

data_7719793
_publ_section_title
;
 Development of a boron-doping strategy to activate luminescence in a
 non-emissive silver-incorporated polyoxoniobate.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17259
_journal_page_last               17266
_journal_paper_doi               10.1039/d5dt02299a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'Ag6 K6 Na13 Nb38 O174 Te18, 11(O), [+ solvents]'
_chemical_formula_sum            'Ag6 K6 Na13 Nb38 O185 Te18'
_chemical_formula_weight         9968.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-28 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.229(4)
_cell_length_b                   32.370(3)
_cell_length_c                   19.0896(18)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.022
_cell_measurement_theta_min      2.295
_cell_volume                     22387(4)
_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      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85322
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.039
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.550
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.4737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0712 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8432.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            WHITE
_exptl_crystal_colour_lustre     WHITE
_exptl_crystal_density_diffrn    2.958
_exptl_crystal_description       block
_exptl_crystal_F_000             18052
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.952
_refine_diff_density_min         -3.167
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         20064
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0639P)^2^+575.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17168
_reflns_number_total             20064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02299a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7719793.cif.'
_cod_database_code               7719793
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.639
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O03S) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_smtbx_masks_void_probe_radius   0.9
_smtbx_masks_void_truncation_radius 0.9
_shelx_res_checksum              29315
_shelx_fab_checksum              64280
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'