Color-tunable persistent luminescence in 1D zinc–organic halide microcrystals for single-component white light and temperature-gating optical waveguides
Zhou, Bo; Yan, Dongpeng; Chemical Science  (2022) –; doi:10.1039/D2SC01947G

data_1567016
_publ_section_title
;
 Color-tunable persistent luminescence in 1D zinc--organic halide
 microcrystals for single-component white light and temperature-gating
 optical waveguides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01947G
_journal_year                    2022
_chemical_formula_moiety         'C14 H14 Cl2 N6 Zn'
_chemical_formula_sum            'C16 H15 Cl2 N4 Zn'
_chemical_formula_weight         399.59
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc28rr3x
_audit_creation_date             2021-09-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.449(3)
_cell_angle_beta                 92.468(4)
_cell_angle_gamma                101.093(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5306(4)
_cell_length_b                   8.4502(4)
_cell_length_c                   14.2634(4)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7460
_cell_measurement_theta_min      3.2170
_cell_volume                     849.64(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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     37.00 119.00   0.50    0.09    --   47.82  37.00 -38.00  164
  2  \w     93.00 172.00   0.50    0.37    --  104.75  37.00 -38.00  158
  3  \w    147.00 172.00   0.50    0.37    --  104.75  45.00-120.00   50
  4  \w    138.00 171.00   0.50    0.37    --  104.75  45.00-180.00   66
  5  \w    119.00 145.00   0.50    0.37    --  104.75  45.00-120.00   52
  6  \w     91.00 170.00   0.50    0.37    --  104.75  15.00-120.00  158
  7  \w     95.00 132.00   0.50    0.37    --  104.75  45.00-180.00   74
  8  \w     40.00  70.00   0.50    0.37    --  104.75 -61.00 -60.00   60
  9  \w     42.00  72.00   0.50    0.37    --  104.75 -61.00   0.00   60
 10  \w     34.00  63.00   0.50    0.37    --  104.75 -61.00 -30.00   58
 11  \w     32.00  57.00   0.50    0.37    --  104.75 -61.00  30.00   50
 12  \w     79.00 115.00   0.50    0.37    --  104.75-125.00 -60.00   72
 13  \w     47.00 113.00   0.50    0.37    --  104.75-125.00 -90.00  132
 14  \w     35.00  61.00   0.50    0.37    --  104.75 -61.00-180.00   52
 15  \w     34.00 109.00   0.50    0.37    --  104.75 -94.00 -90.00  150
 16  \w     65.00 118.00   0.50    0.09    --   47.82  37.00  30.00  106
 17  \w     74.00 108.00   0.50    0.37    --  104.75 -77.00 120.00   68
 18  \w     73.00 116.00   0.50    0.37    --  104.75-125.00 150.00   86
 19  \w     33.00  65.00   0.50    0.37    --  104.75 -77.00 120.00   64
 20  \w     34.00  80.00   0.50    0.37    --  104.75 -94.00 150.00   92
 21  \w     32.00  65.00   0.50    0.37    --  104.75-125.00 150.00   66
 22  \w      2.00  34.00   0.50    0.09    --   47.82 -37.00 165.00   64
 23  \w    -39.00  25.00   0.50    0.09    --  -47.82  37.00  90.00  128
 24  \w    -10.00  16.00   0.50    0.09    --  -47.82  57.00 -30.00   52
 25  \w    -30.00  -5.00   0.50    0.09    --  -47.82  37.00 -38.00   50
 26  \w    -62.00 -19.00   0.50    0.09    --  -47.82  57.00 -30.00   86
 27  \w    -65.00 -30.00   0.50    0.37    -- -102.00 125.00 -30.00   70
 28  \w    -66.00 -41.00   0.50    0.37    -- -102.00  61.00   0.00   50
 29  \w    -97.00 -69.00   0.50    0.37    -- -102.00 125.00 -30.00   56
 30  \w   -111.00 -50.00   0.50    0.37    -- -102.00 125.00  30.00  122
 31  \w    -91.00 -48.00   0.50    0.09    --  -47.82 125.00 120.00   86
 32  \w    -97.00 -64.00   0.50    0.37    -- -102.00  77.00 150.00   66
 33  \w    -55.00 -30.00   0.50    0.37    -- -102.00  61.00  90.00   50
 34  \w    -65.00 -40.00   0.50    0.09    --  -47.82 -37.00 165.00   50
 35  \w   -114.00 -67.00   0.50    0.09    --  -47.82 -37.00 165.00   94
 36  \w   -175.00-111.00   0.50    0.37    -- -102.00 -37.00 165.00  128
 37  \w   -168.00 -91.00   0.50    0.37    -- -102.00 -61.00 -60.00  154
;
_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      -0.0855456000
_diffrn_orient_matrix_UB_12      -0.1632661000
_diffrn_orient_matrix_UB_13      0.0236912000
_diffrn_orient_matrix_UB_21      0.1860427000
_diffrn_orient_matrix_UB_22      -0.0028534000
_diffrn_orient_matrix_UB_23      0.0480776000
_diffrn_orient_matrix_UB_31      -0.0447072000
_diffrn_orient_matrix_UB_32      0.1058118000
_diffrn_orient_matrix_UB_33      0.0997350000
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9015
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.907
_diffrn_reflns_theta_min         3.248
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.562
_exptl_crystal_description       needle
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0816P)^2^+2.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01947g2.cif
_cod_data_source_block           20200812c
_cod_database_code               1567016
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         ZnClCHN
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.639
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C9(H9), C2(H2), C12(H12), C6(H6A), C13(H13), C5(H5)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C4(H4A,H4B,H4C)
;
_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 2.014
_oxdiff_exptl_absorpt_empirical_full_min 0.575