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_1568715
_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         'C D Cl3 , C39 H41 B N2'
_chemical_formula_sum            'C40 H41 B Cl3 D N2'
_chemical_formula_weight         668.92
_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             2021-12-07
_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                68.839(4)
_cell_angle_beta                 87.111(3)
_cell_angle_gamma                78.724(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5734(3)
_cell_length_b                   14.7640(5)
_cell_length_c                   15.2580(6)
_cell_measurement_reflns_used    12693
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0920
_cell_measurement_theta_min      1.6650
_cell_volume                     1765.90(12)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23874
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_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    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1117
_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^)+(0.1126P)^2^+14.6191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3332
_refine_ls_wR_factor_ref         0.3422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6077
_reflns_number_total             9855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00568b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1568711--1568715.cif.'
_cod_original_formula_sum        ' C D Cl3 , C39 H41 B N2'
_cod_database_code               1568715
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.83623
_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 Ternary CH refined with riding coordinates:
 C21(D21)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00E(H00E), C00F(H00F), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00V(H00V), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016)
2.d Idealised Me refined as rotating group:
 C00S(H00b,H00c,H00d), C00U(H00g,H00h,H00i), C00W(H00j,H00k,H00m), C00Y(H00q,
 H00r,H00s), C00Z(H00t,H00u,H00w), C015(H01a,H01b,H01c), C017(H01d,H01e,H01f),
 C019(H01g,H01h,H01i)
;
_olex2_submission_special_instructions 'No special instructions were received'