Time-dependent photo-activated aminoborane room-temperature phosphorescence materials with unprecedented properties: simple, versatile, multicolor-tuneable, water resistance, optical information writing/erasing, and multilevel data encryption.
Ding, Huangting; Sun, Yitong; Tang, Meng; Wen, Jingyi; Yue, Shiwen; Peng, Ye; Li, Fei; Zheng, Liyan; Wang, Suning; Shi, Yonggang; Cao, Qiue; Chemical science 14 (2023) 4633–4640; doi:10.1039/d3sc00568b

data_1568714
_publ_section_title
;
 Time-dependent photo-activated aminoborane room-temperature
 phosphorescence materials with unprecedented properties: simple,
 versatile, multicolor-tuneable, water resistance, optical information
 writing/erasing, and multilevel data encryption.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              4633
_journal_page_last               4640
_journal_paper_doi               10.1039/d3sc00568b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C37 H36 B N'
_chemical_formula_sum            'C37 H36 B N'
_chemical_formula_weight         505.48
_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             2021-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                75.998(2)
_cell_angle_beta                 84.321(2)
_cell_angle_gamma                80.055(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5510(2)
_cell_length_b                   11.2401(4)
_cell_length_c                   13.6050(3)
_cell_measurement_reflns_used    17725
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      29.0990
_cell_measurement_theta_min      1.5560
_cell_volume                     1393.36(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_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     -9.00  85.00   0.50    0.40    --   10.29  62.00-122.00  188
  2  \w    -45.00 -20.00   0.50    0.40    --  -11.46  77.00  60.00   50
  3  \w     21.00  64.00   0.50    0.40    --  -11.46  77.00  60.00   86
  4  \w    -39.00  64.00   0.50    0.40    --  -11.46  57.00 -60.00  206
  5  \w    -20.00  52.00   0.50    0.40    --  -11.46  62.00-122.00  144
  6  \w    -54.00  40.00   0.50    0.40    --   10.29 -62.00  99.00  188
  7  \w    -75.00  21.00   0.50    0.40    --   10.29 -19.00 150.00  192
  8  \w     -8.00  34.00   0.50    0.40    --  -11.46 -99.00  90.00   84
  9  \w    -11.00  34.00   0.50    0.40    --  -11.46 -99.00 150.00   90
 10  \w      4.00  34.00   0.50    0.40    --  -11.46 -99.00 -30.00   60
 11  \w     -7.00  34.00   0.50    0.40    --  -11.46 -99.00 -60.00   82
 12  \w    -87.00 -35.00   0.50    0.40    --  -11.46 -62.00  99.00  104
 13  \w    -10.00  16.00   0.50    0.40    --  -11.46 -62.00  99.00   52
 14  \w     -1.00  33.00   0.50    0.40    --  -11.46 -99.00-120.00   68
 15  \w     -4.00  22.00   0.50    0.40    --   10.29 -99.00 -90.00   52
 16  \w    -11.00  15.00   0.50    0.40    --   10.29 -99.00-180.00   52
 17  \w     30.00  56.00   0.50    0.40    --   10.29 -99.00-180.00   52
 18  \w     30.00  56.00   0.50    0.40    --   10.29 -99.00 -90.00   52
 19  \w      6.00  56.00   0.50    0.40    --   10.29 -99.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0488741000
_diffrn_orient_matrix_UB_12      0.0267611000
_diffrn_orient_matrix_UB_13      -0.0382565000
_diffrn_orient_matrix_UB_21      0.0024392000
_diffrn_orient_matrix_UB_22      0.0597418000
_diffrn_orient_matrix_UB_23      0.0078018000
_diffrn_orient_matrix_UB_31      0.0575374000
_diffrn_orient_matrix_UB_32      0.0068859000
_diffrn_orient_matrix_UB_33      -0.0370543000
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.466
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0573P)^2^+0.3353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5222
_reflns_number_total             6477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00568b2.cif
_cod_data_source_block           ysw2-cp2-thf-100k
_cod_depositor_comments
'Adding full bibliography for 1568711--1568715.cif.'
_cod_database_code               1568714
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C24(H24), C31(H31), C33(H33)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              50051
_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 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.806