Multicolor-tunable room-temperature afterglow and circularly polarized luminescence in chirality-induced coordination assemblies
Liu, Hui; Ren, Dan-Dan; Gao, Peng-Fu; Zhang, Kun; Wu, Ya-Pan; Fu, Hong-Ru; Ma, Lu-Fang; Chemical Science  (2022) –; doi:10.1039/D2SC05353E

data_1567987
_publ_section_title
;
 Multicolor-tunable room-temperature afterglow and circularly polarized
 luminescence in chirality-induced coordination assemblies
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC05353E
_journal_year                    2022
_chemical_formula_moiety         'C5 H4 N4'
_chemical_formula_sum            'C5 H4 N4'
_chemical_formula_weight         120.12
_chemical_name_systematic        TrzPy
_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             2022-08-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.137(10)
_cell_angle_beta                 96.109(9)
_cell_angle_gamma                92.497(9)
_cell_formula_units_Z            4
_cell_length_a                   3.7561(4)
_cell_length_b                   10.2354(13)
_cell_length_c                   14.2732(16)
_cell_measurement_reflns_used    824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1910
_cell_measurement_theta_min      4.4320
_cell_volume                     540.49(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.836
_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    -10.00  41.00   1.00   10.00    --   16.93  77.00 120.00   51
  2  \w    -42.00  44.00   1.00   10.00    --   16.93 -77.00 -90.00   86
  3  \w     -9.00  39.00   1.00   10.00    --   16.93  77.00  30.00   48
  4  \w     63.00  89.00   1.00   10.00    --   16.93 178.00 -90.00   26
  5  \w    -10.00  17.00   1.00   10.00    --   16.93 -99.00  60.00   27
  6  \w    -52.00  73.00   1.00   10.00    --   16.93   0.00  90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0692221000
_diffrn_orient_matrix_UB_12      -0.0397489000
_diffrn_orient_matrix_UB_13      -0.0374152000
_diffrn_orient_matrix_UB_21      0.0240457000
_diffrn_orient_matrix_UB_22      -0.0508408000
_diffrn_orient_matrix_UB_23      0.0292356000
_diffrn_orient_matrix_UB_31      -0.1755549000
_diffrn_orient_matrix_UB_32      -0.0270006000
_diffrn_orient_matrix_UB_33      -0.0169107000
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4445
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.208
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1255
_reflns_number_total             2438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05353e2.cif
_cod_data_source_block           TrzPy_auto
_cod_database_code               1567987
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.980
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N4(H4), C3(H3), C2(H2), C1(H1), C6(H6), C8(H8A), C7(H7)
;
_shelx_res_checksum              62986
_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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.633