Low thermal quenching of metal halide-based metal-organic framework phosphor for light-emitting diodes.
Yang, Xiao-Gang; Chen, Ying-Jun; Yin, Pei-Pei; Li, Yan; Yang, Shu-Yao; Li, Yi-Man; Ma, Lu-Fang; Chemical science 15 (2024) 14202–14208; doi:10.1039/d4sc04228j

data_1572226
_publ_section_title
;
 Low thermal quenching of metal halide-based metal-organic framework
 phosphor for light-emitting diodes.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14202
_journal_page_last               14208
_journal_paper_doi               10.1039/d4sc04228j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C13 H9 Cd Cl2 N'
_chemical_formula_sum            'C13 H9 Cd Cl2 N'
_chemical_formula_weight         362.51
_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             2021-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.333(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.095(2)
_cell_length_b                   10.0218(10)
_cell_length_c                   7.0974(8)
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0740
_cell_measurement_theta_min      3.8840
_cell_volume                     1199.8(2)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_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 1
_diffrn_measured_fraction_theta_max 0.714
_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  71.00   1.00   10.00    --   15.05 178.00 150.00   34
  2  \w    -11.00  21.00   1.00   10.00    --   15.05  77.00   0.00   32
  3  \w     24.00  79.00   1.00   10.00    --   15.05  77.00   0.00   55
  4  \w    -53.00  42.00   1.00   10.00    --   15.05 -77.00-120.00   95
;
_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      0.0142335000
_diffrn_orient_matrix_UB_12      -0.0006279000
_diffrn_orient_matrix_UB_13      -0.0884824000
_diffrn_orient_matrix_UB_21      -0.0116378000
_diffrn_orient_matrix_UB_22      0.0675917000
_diffrn_orient_matrix_UB_23      -0.0153917000
_diffrn_orient_matrix_UB_31      0.0377872000
_diffrn_orient_matrix_UB_32      0.0210454000
_diffrn_orient_matrix_UB_33      0.0467942000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.825
_diffrn_reflns_Laue_measured_fraction_max 0.714
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4343
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69018
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.687
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0994
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1704
_reflns_number_total             2123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04228j2.cif
_cod_data_source_block           q258-cl
_cod_depositor_comments          'Adding full bibliography for 1572226.cif.'
_cod_database_code               1572226
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1O1N1Cd1Cl1
_shelx_estimated_absorpt_t_max   0.651
_shelx_estimated_absorpt_t_min   0.583
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              20604
_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 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.639