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_1567015
_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         'C12 H10 Br2 N6 Zn'
_chemical_formula_sum            'C12 H10 Br2 N6 Zn'
_chemical_formula_weight         463.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28rr0t
_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                90
_cell_angle_beta                 94.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8171(3)
_cell_length_b                   14.4787(4)
_cell_length_c                   13.5772(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.3620
_cell_measurement_theta_min      4.5010
_cell_volume                     1532.46(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_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    -92.00  -5.00   1.00    1.00    --  -41.49 125.00 120.00   87
  2  \w   -112.00 -23.00   1.00    1.00    --  -41.49 -37.00 -30.00   89
  3  \w      3.00  30.00   1.00    1.00    --   41.49 -99.00-120.00   27
  4  \w     34.00 137.00   1.00    1.00    --  104.69 -77.00 120.00  103
  5  \w     80.00 173.00   1.00    1.00    --  104.69  45.00 -90.00   93
  6  \w     22.00  96.00   1.00    1.00    --  104.69 -94.00  60.00   74
  7  \w     99.00 125.00   1.00    1.00    --  104.69 125.00 -30.00   26
  8  \w    109.00 163.00   1.00    1.00    --  104.69  91.00 107.00   54
  9  \w     58.00 100.00   1.00    1.00    --  104.69-125.00  30.00   42
 10  \w    105.00 168.00   1.00    1.00    --  104.69 125.00  60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1396773000
_diffrn_orient_matrix_UB_12      0.0621284000
_diffrn_orient_matrix_UB_13      0.0514601000
_diffrn_orient_matrix_UB_21      -0.1355088000
_diffrn_orient_matrix_UB_22      0.0749491000
_diffrn_orient_matrix_UB_23      0.0150066000
_diffrn_orient_matrix_UB_31      -0.0345359000
_diffrn_orient_matrix_UB_32      -0.0429951000
_diffrn_orient_matrix_UB_33      0.1003262000
_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  0.0165
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.021
_diffrn_reflns_theta_min         4.471
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (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    2.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0266P)^2^+1.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2787
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01947g2.cif
_cod_data_source_block           20191213c
_cod_database_code               1567015
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         ZnBrCHON
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.489
_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
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C10(H10), C2(H2), C3(H3A), C7(H7), C9(H9), C8(H8)
;
_olex2_date_sample_data_collection 2019-12-13
_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 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.847