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_7714001
_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 Gd N O13'
_chemical_formula_sum            'C21 H16 Gd N O13'
_chemical_formula_weight         647.60
_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     dual
_audit_creation_date             2023-09-06
_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                79.147(4)
_cell_angle_beta                 84.538(4)
_cell_angle_gamma                65.581(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2225(5)
_cell_length_b                   9.4553(5)
_cell_length_c                   14.1239(6)
_cell_measurement_reflns_used    5850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6710
_cell_measurement_theta_min      4.0280
_cell_volume                     1101.19(11)
_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    '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 0.996
_diffrn_measured_fraction_theta_max 0.848
_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    -43.00  22.00   1.00    3.02    --  -15.84  77.00  90.00   65
  2  \w    -42.00  11.00   1.00    3.02    --  -15.84 -77.00 150.00   53
  3  \w    -33.00   3.00   1.00    3.02    --  -15.84 -77.00 -60.00   36
  4  \w    -17.00  11.00   1.00    3.02    --  -15.84 -77.00 -30.00   28
  5  \w    -24.00  83.00   1.00    3.02    --   16.78   0.00-120.00  107
  6  \w     -2.00  86.00   1.00    3.02    --   16.78  38.00 -60.00   88
;
_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      -0.0526419000
_diffrn_orient_matrix_UB_12      -0.0386668000
_diffrn_orient_matrix_UB_13      0.0071112000
_diffrn_orient_matrix_UB_21      0.0612278000
_diffrn_orient_matrix_UB_22      -0.0693313000
_diffrn_orient_matrix_UB_23      0.0230440000
_diffrn_orient_matrix_UB_31      -0.0248410000
_diffrn_orient_matrix_UB_32      0.0259580000
_diffrn_orient_matrix_UB_33      0.0451013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.021
_diffrn_reflns_theta_min         3.223
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93088
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0231P)^2^+0.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4582
_reflns_number_total             4959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01869e2.cif
_cod_data_source_block           cyj-gd-mof_auto
_cod_original_cell_volume        1101.19(10)
_cod_database_code               7714001
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'C1 H1 O1 N1 Gd1'
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.537
_reflns_odcompleteness_completeness 99.62
_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.a Rotating group:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8A), C9(H9), C10(H10), C13(H13), C15(H15), C17(H17)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_shelx_res_checksum              71654
_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 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.933