U-type π-conjugated phosphorescent ligand sensitized lanthanide metal–organic frameworks for efficient white-light-emitting diode
Chen, Ying-Jun; Dou, Chang-Xun; Yin, Pei-Pei; Chen, Jun-Ting; Yang, Xiao-Gang; Li, Bo; Ma, Lufang; Wang, Liya; Dalton Transactions  (2023) –; doi:10.1039/D3DT01869E

data_7714002
_publ_section_title
;
 U-type \p-conjugated phosphorescent ligand sensitized lanthanide
 metal--organic frameworks for efficient white-light-emitting diode
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01869E
_journal_year                    2023
_chemical_formula_moiety         'C21 H16 N O13 Tb'
_chemical_formula_sum            'C21 H16 N O13 Tb'
_chemical_formula_weight         649.27
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                79.170(4)
_cell_angle_beta                 84.543(4)
_cell_angle_gamma                65.593(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1936(5)
_cell_length_b                   9.4195(4)
_cell_length_c                   14.1041(6)
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    294.5
_cell_measurement_theta_max      28.6810
_cell_measurement_theta_min      3.8450
_cell_volume                     1092.23(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294.5
_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 0.846
_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    -73.00 -10.00   1.00    2.43    --  -15.84 -57.00 150.00   63
  2  \w     -8.00  19.00   1.00    2.43    --   16.93  77.00 150.00   27
  3  \w    -46.00  33.00   1.00    2.43    --   16.93 -57.00  90.00   79
  4  \w     -9.00  20.00   1.00    2.43    --   16.93  77.00 -30.00   29
  5  \w      4.00  39.00   1.00    2.43    --   16.93  77.00  60.00   35
  6  \w    -50.00  34.00   1.00    2.43    --   16.93 -57.00-150.00   84
  7  \w      3.00  84.00   1.00    2.43    --   16.93  57.00   0.00   81
;
_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      -0.0326714000
_diffrn_orient_matrix_UB_12      0.0745040000
_diffrn_orient_matrix_UB_13      -0.0303257000
_diffrn_orient_matrix_UB_21      -0.0670070000
_diffrn_orient_matrix_UB_22      -0.0147828000
_diffrn_orient_matrix_UB_23      -0.0082608000
_diffrn_orient_matrix_UB_31      -0.0402897000
_diffrn_orient_matrix_UB_32      0.0354562000
_diffrn_orient_matrix_UB_33      0.0404326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9846
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4612
_reflns_number_total             5045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01869e2.cif
_cod_data_source_block           cyj-tb-mof_auto
_cod_database_code               7714002
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'C1 H1 O1 N1 Tb1'
_shelx_estimated_absorpt_t_max   0.557
_shelx_estimated_absorpt_t_min   0.351
_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
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Tb1-H11A \\sim Tb1-H11B
 with sigma of 0.02
3.a Free rotating group:
 O11(H11A,H11B)
3.b Rotating group:
 O12(H12A,H12B), O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C8(H8), C15(H15), C17(H17), C13(H13), C6(H6), C4(H4), C2(H2)
3.d Idealised tetrahedral OH refined as rotating group:
 O8(H8A)
;
_shelx_res_checksum              5750
_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 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.592