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_1568713
_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 H34 B N O'
_chemical_formula_sum            'C27 H34 B N O'
_chemical_formula_weight         399.36
_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             2022-09-16
_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                 90.613(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1627(2)
_cell_length_b                   22.1971(6)
_cell_length_c                   12.6370(4)
_cell_measurement_reflns_used    12655
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3670
_cell_measurement_theta_min      1.8250
_cell_volume                     2289.55(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      100.00(10)
_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 0.835
_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    -14.00  14.00   0.50    0.62    --   10.52 -19.00-180.00   56
  2  \w    -61.00 -23.00   0.50    0.62    --   10.52 -19.00-180.00   76
  3  \w    -12.00  84.00   0.50    0.62    --   10.52  28.00-171.00  192
  4  \w     -8.00  32.00   0.50    0.62    --  -11.30 -99.00-180.00   80
  5  \w      0.00  25.00   0.50    0.62    --  -11.30 -99.00   0.00   50
  6  \w     -9.00  17.00   0.50    0.62    --  -11.30 -99.00  30.00   52
  7  \w     16.00  60.00   0.50    0.62    --   10.60-108.00 -67.00   88
  8  \w    -11.00  14.00   0.50    0.62    --   10.60 -99.00  90.00   50
  9  \w     16.00  43.00   0.50    0.62    --   10.60 -99.00 120.00   54
 10  \w     -6.00  32.00   0.50    0.62    --  -11.46 -99.00  90.00   76
;
_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      -0.0100089000
_diffrn_orient_matrix_UB_12      0.0117780000
_diffrn_orient_matrix_UB_13      0.0517077000
_diffrn_orient_matrix_UB_21      0.0307353000
_diffrn_orient_matrix_UB_22      0.0282267000
_diffrn_orient_matrix_UB_23      -0.0171380000
_diffrn_orient_matrix_UB_31      -0.0806219000
_diffrn_orient_matrix_UB_32      0.0092908000
_diffrn_orient_matrix_UB_33      -0.0135705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21238
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.295
_diffrn_reflns_theta_min         1.835
_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  0.92331
_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 whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0595P)^2^+0.6422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4230
_reflns_number_total             5233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00568b2.cif
_cod_data_source_block           8293-100k_autored
_cod_depositor_comments
'Adding full bibliography for 1568711--1568715.cif.'
_cod_database_code               1568713
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.992
_diffrn_oxdiff_digest_frames
;
01f25bab7369e0f7e216b2787d685cb99d007744bfa
;
_diffrn_oxdiff_digest_hkl
;
012eaa21b6cb6fc87ac01b2245ad5b82dc6487
;
_reflns_odcompleteness_completeness 99.98
_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), C5(H5), C8(H8), C13(H13), C16(H16), C22(H22), C25(H25)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              4853
_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 1.488
_oxdiff_exptl_absorpt_empirical_full_min 0.778