Reversible switching from fluorescence to room temperature phosphorescence amplified by exciton-vibration coupling through pressure-induced tiny packing changes.
Cao, Yangyang; Xu, Zhenzhen; Zhao, Xinyuqi; Yang, Yong; Liu, Haoran; Wang, Pingyang; Yu, Miao; Li, Hao; Fu, Hongbing; Chemical science 15 (2024) 13930–13936; doi:10.1039/d4sc02867h

data_1572309
_publ_section_title
;
 Reversible switching from fluorescence to room temperature
 phosphorescence amplified by exciton-vibration coupling through
 pressure-induced tiny packing changes.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13930
_journal_page_last               13936
_journal_paper_doi               10.1039/d4sc02867h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C39 H17 B F10 N2 O2'
_chemical_formula_sum            'C39 H17 B F10 N2 O2'
_chemical_formula_weight         746.35
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-06
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                77.015(5)
_cell_angle_beta                 77.796(4)
_cell_angle_gamma                81.704(4)
_cell_formula_units_Z            4
_cell_length_a                   11.1573(5)
_cell_length_b                   15.7640(9)
_cell_length_c                   20.1788(10)
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    150.01(19)
_cell_measurement_theta_max      28.5040
_cell_measurement_theta_min      2.5250
_cell_volume                     3362.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -12.00  74.00   1.00    4.00    --   11.90  57.00 -30.00   86
  2  \w    -11.00  85.00   1.00    4.00    --   11.90  57.00-180.00   96
  3  \w     53.00 100.00   1.00    4.00    --   11.90 178.00   0.00   47
  4  \w    -54.00  39.00   1.00    4.00    --   11.90 -57.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014657000
_diffrn_orient_matrix_UB_12      0.0129578000
_diffrn_orient_matrix_UB_13      -0.0358558000
_diffrn_orient_matrix_UB_21      0.0111203000
_diffrn_orient_matrix_UB_22      -0.0444569000
_diffrn_orient_matrix_UB_23      -0.0032683000
_diffrn_orient_matrix_UB_31      -0.0644121000
_diffrn_orient_matrix_UB_32      -0.0031819000
_diffrn_orient_matrix_UB_33      0.0071681000
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.108
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         11837
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0499P)^2^+0.1935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8650
_reflns_number_total             11837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02867h3.cif
_cod_data_source_block           arbfo
_cod_depositor_comments
'Adding full bibliography for 1572309--1572310.cif.'
_cod_database_code               1572309
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 F15, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F15 \\sim C72: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
 C50(H50), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C63(H63), C64(H64),
  C65(H65), C66(H66)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65421
_shelx_hkl_checksum              66145
_shelx_fab_checksum              59451
_olex2_date_sample_data_collection 2023-06-06
_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.702