Thermal-responsive luminescence/dielectric responses with reversibly shifted light emissions.
Zhu, Ming; Huang, Pei-Zhi; Li, Lin-Mei; Yang, Yi-Xuan; Pan, Lei; Wang, Zhi-Jie; Ni, Hao-Fei; Zhang, Feng-Wen; Teri, Gele; Zhang, Zhi-Xu; Liu, Zunqi; Fu, Da-Wei; Zhang, Yi; Chemical science 16 (2025) 4101–4108; doi:10.1039/d4sc06631f

data_1573836
_publ_section_title
;
 Thermal-responsive luminescence/dielectric responses with reversibly
 shifted light emissions.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4101
_journal_page_last               4108
_journal_paper_doi               10.1039/d4sc06631f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'F6 P, C12 H24 O6, C6 H9 N2'
_chemical_formula_sum            'C18 H33 F6 N2 O6 P'
_chemical_formula_weight         518.43
_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     iterative
_audit_creation_date             2024-08-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.994(5)
_cell_length_b                   10.463(3)
_cell_length_c                   19.815(9)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    403.00
_cell_measurement_theta_max      55.179
_cell_measurement_theta_min      3.965
_cell_volume                     2441.9(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      403.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18905
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.003
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.7220.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.2635
_refine_ls_R_factor_gt           0.1381
_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^)+(0.0100P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2825
_refine_ls_wR_factor_ref         0.3326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1710
_reflns_number_total             4250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06631f2.cif
_cod_data_source_block           cu_zm_45_403k_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573833--1573838.cif.'
_cod_original_cell_volume        2442.0(17)
_cod_database_code               1573836
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(P1) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13B,H13A), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C4(H4B,H4A)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1C,H1B)
;
_shelx_res_checksum              37846
_shelx_hkl_checksum              36589
_olex2_submission_special_instructions 'No special instructions were received'