Intensity and lifetime ratiometric luminescent thermometer based on a Tb(III) coordination polymer.
Costa, Augusto Iwashita; da Silva, Rafaela M. R.; Botelho, Luckerman D. G.; Coelho, Sergio F. N.; A Sigoli, Fernando; Honorato, João; Ellena, Javier; Martins, Felipe T.; Gomes, Angelo M.; Nunes, Wallace C.; Lloret, Francesc; Julve, Miguel; Marinho, Maria Vanda; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3994–4004; doi:10.1039/d3dt03555g

data_7714896
_publ_section_title
;
 Intensity and lifetime ratiometric luminescent thermometer based on a
 Tb(III) coordination polymer.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3994
_journal_page_last               4004
_journal_paper_doi               10.1039/d3dt03555g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H10 N O6 Tb'
_chemical_formula_sum            'C20 H10 N O6 Tb'
_chemical_formula_weight         519.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.753(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3745(18)
_cell_length_b                   7.3369(4)
_cell_length_c                   17.0457(9)
_cell_measurement_reflns_used    8508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6010
_cell_measurement_theta_min      2.7690
_cell_volume                     4001.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0243P)^2^+11.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3408
_reflns_number_total             3816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03555g2.cif
_cod_data_source_block           jh-pino-fm04
_cod_depositor_comments          'Adding full bibliography for 7714896.cif.'
_cod_database_code               7714896
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.728
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C16 \\sim C15 \\sim C14 \\sim C19 \\sim C18 \\sim C17: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C10 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C12) = Uanis(C13) = Uanis(C11)
3. Rigid body (RIGU) restrains
 C15, C14, C19, C18, C17, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19)
;
_smtbx_masks_void_probe_radius   0.8
_smtbx_masks_void_truncation_radius 0.8
_shelx_res_checksum              84734
_shelx_hkl_checksum              61467
_shelx_fab_checksum              88571
_olex2_submission_special_instructions 'No special instructions were received'