Green-/NIR-light-controlled rapid photochromism featuring reversible thermally activated delayed fluorescence and photoelectronic switching
Li, Ziyong; Zhang, Ji-Rui; Tian, Xu-Ke; Yang, Shuren; Chen, Si; Zhou, Hui; Yang, Xiao-Gang; Chemical Science 13 (2022) 9381–9386; doi:10.1039/D2SC02662G

data_1567326
_publ_section_title
;
 Green-/NIR-light-controlled rapid photochromism featuring reversible
 thermally activated delayed fluorescence and photoelectronic switching
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9381
_journal_page_last               9386
_journal_paper_doi               10.1039/D2SC02662G
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C33 H23 B F5 O2 S3'
_chemical_formula_sum            'C33 H23 B F5 O2 S3'
_chemical_formula_weight         653.50
_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     dual
_audit_creation_date             2021-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.482(13)
_cell_angle_beta                 94.312(13)
_cell_angle_gamma                100.726(14)
_cell_formula_units_Z            2
_cell_length_a                   7.3149(12)
_cell_length_b                   8.4664(13)
_cell_length_c                   25.630(4)
_cell_measurement_reflns_used    839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6020
_cell_measurement_theta_min      3.8640
_cell_volume                     1550.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.824
_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     -7.00  21.00   1.00   10.00    --  -13.49 -99.00  90.00   28
  2  \w     -1.00  54.00   1.00   10.00    --   14.89 -99.00 -30.00   55
  3  \w     -2.00  81.00   1.00   10.00    --   14.89  57.00-120.00   83
  4  \w    -15.00  82.00   1.00   10.00    --   14.89  19.00-180.00   97
  5  \w     -1.00  75.00   1.00   10.00    --   14.89  77.00  60.00   76
  6  \w     35.00  60.00   1.00   10.00    --   14.89 178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0635408000
_diffrn_orient_matrix_UB_12      0.0473838000
_diffrn_orient_matrix_UB_13      -0.0097147000
_diffrn_orient_matrix_UB_21      -0.0249409000
_diffrn_orient_matrix_UB_22      -0.0547339000
_diffrn_orient_matrix_UB_23      -0.0225828000
_diffrn_orient_matrix_UB_31      -0.0718100000
_diffrn_orient_matrix_UB_32      -0.0455216000
_diffrn_orient_matrix_UB_33      0.0130525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.2890
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         3.299
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.3080
_refine_ls_R_factor_gt           0.1095
_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^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2030
_reflns_number_total             6409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02662g2.cif
_cod_data_source_block           262
_cod_depositor_comments          'Adding full bibliography for 1567326.cif.'
_cod_database_code               1567326
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1O1N1F1
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.924
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C18(H18), C19(H19), C20(H20), C23(H23), C28(H28), C29(H29), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              71695
_shelx_hkl_checksum              2279
_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 2.049
_oxdiff_exptl_absorpt_empirical_full_min 0.652