Functionalized tails influence photoluminescence emissions for advanced applications in the fiel of time-resolved information input and erasure
Huang, Haowen; Cao, Yasong; Zhao, Zhonghua; Xu, Jiatong; Zeng, Cheng; Shen, Richao; Lv, Jiawei; Lei, Ziqiang; Ma, Hengchang; New Journal of Chemistry 48 (2024) 10748–10755; doi:10.1039/D4NJ01438C

data_7063212
_publ_section_title
;
 Functionalized tails influence photoluminescence emissions for advanced
 applications in the fiel of time-resolved information input and erasure
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10748
_journal_page_last               10755
_journal_paper_doi               10.1039/D4NJ01438C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C20 H24 Br N'
_chemical_formula_sum            'C20 H24 Br N'
_chemical_formula_weight         358.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-27
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-06 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3774(3)
_cell_length_b                   7.78421(13)
_cell_length_c                   27.7655(6)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.2310
_cell_measurement_theta_min      3.1190
_cell_volume                     3539.69(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_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     62.00  88.00   0.50    0.05    --   46.28-125.00 -30.00   52
  2  \w     37.00 107.00   0.50    0.05    --  104.28-118.00  10.00  140
  3  \w     34.00  64.00   0.50    0.05    --  104.28 -61.00  60.00   60
  4  \w     64.00  89.00   0.50    0.05    --   46.28 157.00-108.00   50
  5  \w     86.00 169.00   0.50    0.05    --  104.28 137.00  -4.00  166
  6  \w    -24.00  29.00   0.50    0.05    --   46.28 -19.00  30.00  106
  7  \w   -165.00 -85.00   0.50    0.05    -- -102.00 -10.00 155.00  160
  8  \w    -21.00  29.00   0.50    0.05    --  -46.28  19.00  30.00  100
  9  \w    -24.00  10.00   0.50    0.05    --  -46.28  19.00 -60.00   68
 10  \w    -61.00 -30.00   0.50    0.05    -- -102.00  61.00  30.00   62
 11  \w   -111.00 -72.00   0.50    0.05    -- -102.00 125.00  60.00   78
 12  \w    -63.00 -37.00   0.50    0.05    -- -102.00 125.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0552378000
_diffrn_orient_matrix_UB_12      -0.0117760000
_diffrn_orient_matrix_UB_13      -0.0447806000
_diffrn_orient_matrix_UB_21      0.0751073000
_diffrn_orient_matrix_UB_22      -0.0232614000
_diffrn_orient_matrix_UB_23      0.0327274000
_diffrn_orient_matrix_UB_31      -0.0122399000
_diffrn_orient_matrix_UB_32      -0.1962652000
_diffrn_orient_matrix_UB_33      -0.0011410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.428
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1488
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0429P)^2^+1.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3096
_reflns_number_total             3539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01438c2.cif
_cod_data_source_block           hhw_1_auto
_cod_depositor_comments
'Adding full bibliography for 7063211--7063213.cif.'
_cod_original_cell_volume        3539.68(12)
_cod_database_code               7063212
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
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)
;
_shelx_res_checksum              901
_shelx_hkl_checksum              64223
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.764