Ultra-Sensitive Ratiometric Fluorescent Thermometer Based on Monomer and Excimer Dual Emission
Feng, Weixu; Wu, Yanhui; Chen, Dong; Lu, Sumin; Zhao, Yan; Yan, Hongxia; Chemical Communications  (2023) –; doi:10.1039/D3CC04441F

data_7132352
_publ_section_title
;
 Ultra-Sensitive Ratiometric Fluorescent Thermometer Based on Monomer and
 Excimer Dual Emission
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04441F
_journal_year                    2023
_chemical_formula_moiety         'C40 H29 B F2 O3 S'
_chemical_formula_sum            'C40 H29 B F2 O3 S'
_chemical_formula_weight         638.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-08-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-25 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.954(5)
_cell_angle_beta                 84.216(6)
_cell_angle_gamma                70.775(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9692(11)
_cell_length_b                   9.4628(12)
_cell_length_c                   22.723(3)
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      63.70
_cell_measurement_theta_min      3.41
_cell_volume                     1607.0(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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21244
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         3.407
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1772 before and 0.0892 after correction. The Ratio of minimum to maximum transmission is 0.7930. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1181P)^2^+1.8767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4113
_reflns_number_total             5654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04441f2.cif
_cod_data_source_block           20220609dl_0m_a
_cod_database_code               7132352
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40-C39
 1.5 with sigma of 0.02
 C38-C37
 1.26 with sigma of 0.02
3. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C37, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, S1, C39, C40, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C40 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C38 \\sim C40 \\sim C39: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C14(H14), C10(H10), C37(H37), C16(H16), C26(H26), C13(H13), C4(H4),
 C34(H34), C30(H30), C23(H23), C20(H20), C6(H6), C3(H3), C25(H25), C33(H33),
 C18(H18), C32(H32), C17(H17), C29(H29), C12(H12), C1(H1), C19(H19), C2(H2)
;
_shelx_res_checksum              81973
_shelx_hkl_checksum              56044
_olex2_submission_special_instructions 'No special instructions were received'