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_1576958
_publ_section_title
;
 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 Gd N4 O12 Zn'
_chemical_formula_sum            'C32 H29 Gd N4 O12 Zn'
_chemical_formula_weight         884.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-16 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.501(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0973(3)
_cell_length_b                   19.1846(4)
_cell_length_c                   17.4270(4)
_cell_measurement_reflns_used    13324
_cell_measurement_temperature    180
_cell_measurement_theta_max      30.2080
_cell_measurement_theta_min      2.2460
_cell_volume                     3365.42(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -94.00 -36.00   0.50    0.50    --   -5.00 -57.00  60.00  116
  2  \w    -19.00  21.00   0.50    0.50    --   -5.00 -57.00  60.00   80
  3  \w    -35.00  -1.00   0.50    0.50    --    5.00  19.00  60.00   68
  4  \w     10.00  88.00   0.50    0.50    --    5.00  77.00-120.00  156
  5  \w     -4.00  35.00   0.50    0.50    --    5.00  38.00-180.00   78
  6  \w     52.00  92.00   0.50    0.50    --    5.00  38.00-180.00   80
  7  \w     36.00  61.00   0.50    0.50    --    5.00  19.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113014000
_diffrn_orient_matrix_UB_12      0.0223862000
_diffrn_orient_matrix_UB_13      -0.0312351000
_diffrn_orient_matrix_UB_21      -0.0134076000
_diffrn_orient_matrix_UB_22      -0.0279404000
_diffrn_orient_matrix_UB_23      -0.0260860000
_diffrn_orient_matrix_UB_31      -0.0682275000
_diffrn_orient_matrix_UB_32      0.0092446000
_diffrn_orient_matrix_UB_33      -0.0033380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+5.6206P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7316
_reflns_number_total             8751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09574c2.cif
_cod_data_source_block           1
_cod_database_code               1576958
_shelxl_version_number           2013-2
_chemical_oxdiff_usercomment     'xy L2IGd'
_cell_oxdiff_angle_alpha         89.958(2)
_cell_oxdiff_angle_beta          94.476(2)
_cell_oxdiff_angle_gamma         89.935(2)
_cell_oxdiff_length_a            10.0997(2)
_cell_oxdiff_length_b            19.1824(5)
_cell_oxdiff_length_c            17.4243(5)
_cell_oxdiff_measurement_reflns_used 13324
_cell_oxdiff_volume              3365.42(15)
_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. Restrained distances
 N00K-O1 \\sim N00K-O1A
 with sigma of 0.02
 N00F-C019 \\sim N00F-C0
 with sigma of 0.02
 N00G-C01D \\sim N00G-C1
 with sigma of 0.02
 C00J-C019 \\sim C00J-C0
 with sigma of 0.02
 C00L-C01D \\sim C00L-C1
 with sigma of 0.02
 C019-C01D \\sim C0-C1
 with sigma of 0.02
 N00F-C01D \\sim N00F-C1
 with sigma of 0.04
 N00G-C019 \\sim N00G-C0
 with sigma of 0.04
 C00J-C01D \\sim C00J-C1
 with sigma of 0.04
 C00L-C019 \\sim C00L-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C01C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C01D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C0)=Sof(H0)=1-FVAR(2)
 Sof(C019)=Sof(H019)=Sof(C01D)=Sof(H01M)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C019(H019), C01D(H01M), C1(H1), C0(H0)
5.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01J), C01B(H01K), C01C(H01L), C01E(H01N)
5.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I)
;
_shelx_res_checksum              33994
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.078
_oxdiff_exptl_absorpt_empirical_full_min 0.915