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_1568711
_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         'C27 H31 B N2'
_chemical_formula_sum            'C27 H31 B N2'
_chemical_formula_weight         394.35
_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     dual
_audit_creation_date             2022-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.462(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4528(3)
_cell_length_b                   9.0066(3)
_cell_length_c                   20.1003(6)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    90.0(3)
_cell_measurement_theta_max      29.2480
_cell_measurement_theta_min      1.9070
_cell_volume                     2254.32(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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_environment      N~2~
_diffrn_ambient_temperature      90.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.809
_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    -10.00  56.00   0.50    0.49    --   10.52 -99.00   0.00  132
  2  \w      8.00  34.00   0.50    0.49    --  -11.30 -99.00 -60.00   52
  3  \w    -15.00  30.00   0.50    0.49    --  -11.30 -94.00 141.00   90
  4  \w    -19.00  17.00   0.50    0.49    --   10.52 -19.00 -60.00   72
  5  \w      8.00  33.00   0.50    0.49    --   10.52 -99.00-150.00   50
  6  \w    -39.00  25.00   0.50    0.49    --  -11.30  94.00-108.00  128
  7  \w    -17.00  20.00   0.50    0.49    --   10.52 -19.00-180.00   74
;
_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      0.0506734000
_diffrn_orient_matrix_UB_12      -0.0135019000
_diffrn_orient_matrix_UB_13      -0.0146454000
_diffrn_orient_matrix_UB_21      0.0151273000
_diffrn_orient_matrix_UB_22      0.0747052000
_diffrn_orient_matrix_UB_23      0.0062468000
_diffrn_orient_matrix_UB_31      0.0210964000
_diffrn_orient_matrix_UB_32      -0.0210855000
_diffrn_orient_matrix_UB_33      0.0314927000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.347
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0549P)^2^+0.5472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4060
_reflns_number_total             5018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00568b2.cif
_cod_data_source_block           dht-100k_auto
_cod_depositor_comments
'Adding full bibliography for 1568711--1568715.cif.'
_cod_database_code               1568711
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.992
_diffrn_oxdiff_digest_frames
;
012f8e0550348e6b445befa84ed0b17b9200038f3d5
;
_diffrn_oxdiff_digest_hkl
;
012c9af43e78883a704260a3936bd959519a1c
;
_reflns_odcompleteness_completeness 99.77
_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:
 C4(H4), C8(H8), C9(H9), C16(H16), C13(H13), C25(H25), C22(H22)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C),
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C21(H21A,H21B,
 H21C)
;
_shelx_res_checksum              72408
_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.839