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_7063213
_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         'Br, C21 H28 N3 S'
_chemical_formula_sum            'C21 H28 Br N3 S'
_chemical_formula_weight         434.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-17
_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                 98.8350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.77310(10)
_cell_length_b                   9.33470(10)
_cell_length_c                   16.8784(2)
_cell_measurement_reflns_used    10829
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.4410
_cell_measurement_theta_min      2.6580
_cell_volume                     2144.27(4)
_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 2018/2 (Sheldrick, 2018)'
_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 0.959
_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     40.00  68.00   0.50    0.05    --  104.21 -61.00 150.00   56
  2  \w     37.00  73.00   0.50    0.05    --  104.21 -61.00 120.00   72
  3  \w     37.00  71.00   0.50    0.05    --  104.21 -61.00  90.00   68
  4  \w    -25.00  29.00   0.50    0.05    --   46.61 -19.00 -60.00  108
  5  \w     38.00  70.00   0.50    0.05    --  104.21 -61.00 -60.00   64
  6  \w     34.00  63.00   0.50    0.05    --  104.21 -61.00 -90.00   58
  7  \w    145.00 176.00   0.50    0.05    --  104.21  15.00 -30.00   62
  8  \w    127.00 153.00   0.50    0.05    --  104.21 103.00-125.00   52
  9  \w     99.00 140.00   0.50    0.05    --  104.21  15.00 -30.00   82
 10  \w     60.00 107.00   0.50    0.05    --  104.21-103.00 131.00   94
 11  \w     17.00  42.00   0.50    0.05    --   46.61-103.00 131.00   50
 12  \w    -24.00  15.00   0.50    0.05    --  -46.61  19.00 150.00   78
 13  \w    -69.00 -29.00   0.50    0.05    -- -102.00  61.00  60.00   80
 14  \w    -79.00 -30.00   0.50    0.05    -- -102.00  77.00   0.00   98
 15  \w    -81.00 -29.00   0.50    0.05    -- -102.00  77.00-120.00  104
 16  \w   -106.00 -52.00   0.50    0.05    -- -102.00 103.00-125.00  108
 17  \w    -77.00  -5.00   0.50    0.05    --  -46.61 103.00-125.00  144
 18  \w    -91.00 -65.00   0.50    0.05    -- -102.00 125.00 150.00   52
 19  \w    -60.00 -33.00   0.50    0.05    -- -102.00 125.00 150.00   54
 20  \w   -175.00 -91.00   0.50    0.05    -- -102.00 -30.00 120.00  168
 21  \w   -151.00-103.00   0.50    0.05    -- -102.00-103.00 131.00   96
 22  \w   -116.00 -33.00   0.50    0.05    --  -46.61 -57.00 120.00  166
;
_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      0.0319940000
_diffrn_orient_matrix_UB_12      -0.1578602000
_diffrn_orient_matrix_UB_13      0.0104350000
_diffrn_orient_matrix_UB_21      -0.0439705000
_diffrn_orient_matrix_UB_22      -0.0077172000
_diffrn_orient_matrix_UB_23      0.0785091000
_diffrn_orient_matrix_UB_31      -0.0992998000
_diffrn_orient_matrix_UB_32      -0.0473032000
_diffrn_orient_matrix_UB_33      -0.0475705000
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.766
_diffrn_reflns_theta_min         3.247
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77952
_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    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3954
_reflns_number_total             4286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01438c2.cif
_cod_data_source_block           hhw-5_auto
_cod_depositor_comments
'Adding full bibliography for 7063211--7063213.cif.'
_cod_database_code               7063213
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.653
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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)
2.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B)
;
_shelx_res_checksum              8916
_shelx_hkl_checksum              19454
_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 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.839