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_7063211
_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 H23 N O2'
_chemical_formula_sum            'C20 H23 N O2'
_chemical_formula_weight         309.39
_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             2023-06-13
_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                102.303(5)
_cell_angle_beta                 109.671(5)
_cell_angle_gamma                103.453(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0745(4)
_cell_length_b                   10.6294(6)
_cell_length_c                   11.2471(7)
_cell_measurement_reflns_used    4385
_cell_measurement_temperature    303.88(10)
_cell_measurement_theta_max      27.4600
_cell_measurement_theta_min      2.0810
_cell_volume                     838.09(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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      air
_diffrn_ambient_temperature      303.88(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 0.804
_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    -15.00  64.00   1.00    0.21    --    4.16  68.00 -61.00   79
  2  \w    -17.00  37.00   1.00    0.21    --    4.16 -99.00-120.00   54
  3  \w    -16.00  30.00   1.00    0.21    --    4.16 -99.00 -90.00   46
  4  \w    -16.00  19.00   1.00    0.21    --    4.16 -99.00 120.00   35
  5  \w    -68.00  22.00   1.00    0.21    --    4.16 -68.00 164.00   90
  6  \w    -26.00   5.00   1.00    0.21    --    4.16 -37.00  30.00   31
  7  \w    -57.00  13.00   1.00    0.21    --   -6.19 -77.00  90.00   70
;
_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      0.0103147000
_diffrn_orient_matrix_UB_12      0.0675482000
_diffrn_orient_matrix_UB_13      0.0341596000
_diffrn_orient_matrix_UB_21      -0.0370682000
_diffrn_orient_matrix_UB_22      -0.0246236000
_diffrn_orient_matrix_UB_23      0.0427430000
_diffrn_orient_matrix_UB_31      0.0910656000
_diffrn_orient_matrix_UB_32      0.0083221000
_diffrn_orient_matrix_UB_33      0.0446977000
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.694
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
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    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.012(3)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0522P)^2^+0.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2664
_reflns_number_total             4193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01438c2.cif
_cod_data_source_block           hhw_4_auto
_cod_depositor_comments
'Adding full bibliography for 7063211--7063213.cif.'
_cod_original_cell_volume        838.08(9)
_cod_database_code               7063211
_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
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C13(H13A,
 H13B), C19(H19A,H19B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C11(H11), C8(H8), C9(H9), C5(H5), C3(H3), C10(H10), C4(H4)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              20893
_shelx_hkl_checksum              6587
_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 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.753