Site-selective thionation and doping enabled tunable full-color emission in nonconventional luminophores.
Chen, Xiang; Tao, Siyu; Chen, Ruijia; Zhao, Zihao; Zhang, Qiang; Li, Anze; Yang, Guangxin; Liu, Wenbin; Yuan, Wang Zhang; Materials horizons 13 (2026) 1412–1420; doi:10.1039/d5mh01519g

data_1576100
_publ_section_title
;
 Site-selective thionation and doping enabled tunable full-color emission
 in nonconventional luminophores.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1412
_journal_page_last               1420
_journal_paper_doi               10.1039/d5mh01519g
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety         'C3 H3 N O2 S'
_chemical_formula_sum            'C3 H3 N O2 S'
_chemical_formula_weight         117.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-10-09
_audit_creation_method
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_audit_update_record
;
2025-10-09 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3097(2)
_cell_length_b                   9.3825(3)
_cell_length_c                   13.1497(4)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      6.73
_cell_volume                     901.85(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12284
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.307
_diffrn_reflns_theta_min         8.394
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.7816.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0161(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         818
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0326P)^2^+0.4058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                804
_reflns_number_total             818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01519g2.cif
_cod_data_source_block           t_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1576098--1576100.cif.'
_cod_database_code               1576100
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.567
_shelx_estimated_absorpt_t_min   0.501
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Restrained distances
 C3-C2 \\sim C4-C1
 with sigma of 0.01
 S3-C2 \\sim S1-C1
 with sigma of 0.01
 S3-C4 \\sim S1-C3
 with sigma of 0.01
 C4-C1 \\sim C3-C2
 with sigma of 0.01
3. Restrained planarity
 S3, C2, N1, C1, C4
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(S3)
Uanis(S1) = Uanis(C4)
5. Others
 Sof(S3)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_shelx_res_checksum              73803
_olex2_submission_special_instructions 'No special instructions were received'