A molecular dual-center emitter for ratiometric optical thermometry.
Sun, Rong; Huang, Hong; Xia, Ye; Liu, Youchao; Tao, Xingquan; Zhang, Jun-Long; Wang, Bing-Wu; Gao, Song; Chemical science 17 (2026) 6079–6085; doi:10.1039/d5sc09574c

data_1576957
_publ_section_title
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 A molecular dual-center emitter for ratiometric optical thermometry.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              6079
_journal_page_last               6085
_journal_paper_doi               10.1039/d5sc09574c
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C32 H29 N4 O12 Sm Zn'
_chemical_formula_sum            'C32 H29 N4 O12 Sm Zn'
_chemical_formula_weight         877.31
_chemical_name_systematic        ZnSm
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-15
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-06-16 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1405(3)
_cell_length_b                   19.2601(5)
_cell_length_c                   17.2094(6)
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.48
_cell_volume                     3347.36(18)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58670
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.017
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.551
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 5016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         13628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12026
_reflns_number_total             13628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09574c2.cif
_cod_data_source_block           mo_0602_3_0m
_cod_database_code               1576957
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.632
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C156(H156), C113(H113), C31(H31), C119(H119)
2.b Aromatic/amide H refined with riding coordinates:
 C93(H93), C91(H91), C83(H83), C21(H21), C138(H138), C132(H132), C128(H128),
 C148(H148), C130(H130), C134(H134), C152(H152), C154(H154), C54(H54), C62(H62),
  C60(H60), C115(H115), C125(H125), C158(H158), C121(H121), C57(H57), C55(H55),
 C29(H29), C15(H15), C20(H20), C26(H26), C22(H22), C30(H30), C32(H32), C18(H18),
  C24(H24), C28(H28), C40(H40), C38(H38), C42(H42), C44(H44), C71(H71)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C7(H7A,H7B,H7C), C117(H11A,H11B,H11C), C36(H36A,H36B,
 H36C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C)
;
_shelx_res_checksum              68638
_olex2_submission_special_instructions 'No special instructions were received'