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_1572310
_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             2023-07-22
_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                77.832(2)
_cell_angle_beta                 78.451(2)
_cell_angle_gamma                82.208(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9213(3)
_cell_length_b                   15.6626(4)
_cell_length_c                   20.1705(6)
_cell_measurement_reflns_used    15874
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.8410
_cell_measurement_theta_min      2.9030
_cell_volume                     3288.74(16)
_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-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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     54.00  89.00   0.50    0.52    --    0.00  57.00 150.00   70
  2  \w    -22.00  38.00   0.50    0.52    --    0.00  57.00 150.00  120
  3  \w    -13.00  28.00   0.50    0.52    --    0.00 -77.00  90.00   82
  4  \w    -46.00  25.00   0.50    0.52    --    0.00 -77.00 -30.00  142
  5  \w    -42.00   8.00   0.50    0.52    --    0.00 -77.00-180.00  100
  6  \w    -33.00  19.00   0.50    0.52    --    0.00 -82.00  30.00  104
  7  \w     75.00 101.00   0.50    0.80    --   95.80 -82.00  60.00   52
  8  \w      7.00  49.00   0.50    0.80    --   95.80 -82.00  60.00   84
  9  \w      6.00  75.00   0.50    0.80    --   95.80 -82.00-150.00  138
 10  \w    129.00 160.00   0.50    0.80    --   95.80  82.00  30.00   62
 11  \w     14.00 101.00   0.50    0.80    --   95.80 -61.00 -30.00  174
 12  \w     76.00 127.00   0.50    0.80    --   95.80 -82.00 150.00  102
 13  \w      6.00  52.00   0.50    0.80    --   95.80 -30.00  30.00   92
 14  \w      9.00  73.00   0.50    0.80    --   95.80 -61.00-150.00  128
 15  \w    123.00 157.00   0.50    0.80    --   95.80  30.00-180.00   68
 16  \w     96.00 121.00   0.50    0.80    --   95.80  82.00  30.00   50
 17  \w     29.00 126.00   0.50    0.80    --   95.80 -82.00  90.00  194
 18  \w      6.00 101.00   0.50    0.80    --   95.80 -61.00  90.00  190
 19  \w     83.00 109.00   0.50    0.80    --   95.80 -61.00-150.00   52
 20  \w     79.00 175.00   0.50    0.80    --   95.80  30.00 -30.00  192
 21  \w     36.00 118.00   0.50    0.80    --   95.80 -82.00 -30.00  164
 22  \w     62.00 105.00   0.50    0.80    --   95.80 -82.00-120.00   86
 23  \w     79.00 185.00   0.50    0.80    --   95.80  30.00 -60.00  212
 24  \w     76.00 101.00   0.50    0.80    --   95.80 -82.00   0.00   50
 25  \w     92.00 132.00   0.50    0.80    --   95.80  82.00-120.00   80
 26  \w    108.00 147.00   0.50    0.80    --   95.80  61.00   0.00   78
;
_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      -0.0178219000
_diffrn_orient_matrix_UB_12      -0.0718907000
_diffrn_orient_matrix_UB_13      0.0653282000
_diffrn_orient_matrix_UB_21      -0.0223397000
_diffrn_orient_matrix_UB_22      0.0706392000
_diffrn_orient_matrix_UB_23      0.0450990000
_diffrn_orient_matrix_UB_31      -0.1418138000
_diffrn_orient_matrix_UB_32      0.0079631000
_diffrn_orient_matrix_UB_33      -0.0009630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33639
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81027
_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_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         11562
_refine_ls_number_restraints     954
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+45.3889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9596
_reflns_number_total             11562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02867h3.cif
_cod_data_source_block           bfo-green-2
_cod_depositor_comments
'Adding full bibliography for 1572309--1572310.cif.'
_cod_database_code               1572310
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N B F'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C23, F1, C29, C28, C30, C33, B1, F2, C31, F5, C32, O1, O2, C34, F3, F4, C13,
 C15, C35, C39, N1, C14, N2, F6, C36, F10, C38, C1, C12, H14, C16, C27, F7, C37,
  F9, C2, C6, C7, C11, C17, C21, C22, C26, F8, H2, C3, C5, C8, C10, H11, H17,
 C18, C20, C25, H26, H3, C4, H5, H8, C9, H10, H18, C19, H20, H23, C24, H25, H4,
 H9, H19, H24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C104, F11, C80, C79, C81, F12, C78, F13, C82, C83, B2, F14, F15, O3, O4, C89,
 C76, C74, C90, C94, N4, C75, N3, F16, C91, F20, C93, C65, C67, H75, C101, C108,
  F17, C92, F19, C60, C64, C59, C71, C102, C106, C107, C112, F18, C61, C63, H64,
  C68, C70, H71, H102, C103, C105, C109, C111, H112, H61, C62, H63, H68, C69,
 H70, H103, H105, H109, C110, H111, H62, H69, H104, H110
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
3.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),
  C61(H61), C62(H62), C63(H63), C64(H64), C68(H68), C69(H69), C70(H70),
 C71(H71), C75(H75), C102(H102), C103(H103), C104(H104), C105(H105), C109(H109),
  C110(H110), C111(H111), C112(H112)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39746
_shelx_hkl_checksum              66722
_shelx_fab_checksum              58992
_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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.694