Thermal control over phosphorescence or thermally activated delayed fluorescence in a metal-organic framework.
Sun, Huili; Zhang, Qiangsheng; Meng, Liuli; Wang, Zhonghao; Fan, Yanan; Mayor, Marcel; Pan, Mei; Su, Cheng-Yong; Chemical science 15 (2024) 8905–8912; doi:10.1039/d4sc02030h

data_1571516
_publ_section_title
;
 Thermal control over phosphorescence or thermally activated delayed
 fluorescence in a metal-organic framework.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8905
_journal_page_last               8912
_journal_paper_doi               10.1039/d4sc02030h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C39 H27 N3 O11 S4 Zn2'
_chemical_formula_sum            'C39 H27 N3 O11 S4 Zn2'
_chemical_formula_weight         972.61
_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             2023-03-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-23 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.425(6)
_cell_angle_beta                 98.852(5)
_cell_angle_gamma                92.567(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9240(3)
_cell_length_b                   18.3064(13)
_cell_length_c                   18.6204(12)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      50.6420
_cell_measurement_theta_min      4.9080
_cell_volume                     1905.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.571
_diffrn_measured_fraction_theta_max 0.984
_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     32.00  72.00   1.00   10.00    --    0.00  19.00  30.00   40
  2  \w    -26.00  18.00   1.00   10.00    --    0.00  19.00  30.00   44
  3  \w    -16.00  11.00   1.00   10.00    --    0.00 -77.00-150.00   27
  4  \w     43.00  69.00   1.00   50.00    --   59.18  57.00-120.00   26
  5  \w     36.00 130.00   1.00   50.00    --   59.18  57.00 150.00   94
  6  \w    -15.00  82.00   1.00   50.00    --   59.18 -38.00   0.00   97
  7  \w     51.00  97.00   1.00   50.00    --   59.18 -99.00   0.00   46
  8  \w    -15.00  83.00   1.00   50.00    --   59.18 -38.00 -90.00   98
  9  \w     34.00  86.00   1.00   50.00    --   59.18-125.00-150.00   52
 10  \w    -16.00  87.00   1.00   50.00    --   59.18 -77.00-120.00  103
 11  \w     99.00 131.00   1.00   50.00    --   59.18  57.00-120.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0468762000
_diffrn_orient_matrix_UB_12      0.0874178000
_diffrn_orient_matrix_UB_13      0.0189323000
_diffrn_orient_matrix_UB_21      -0.0410072000
_diffrn_orient_matrix_UB_22      -0.0069857000
_diffrn_orient_matrix_UB_23      -0.0855094000
_diffrn_orient_matrix_UB_31      -0.2568980000
_diffrn_orient_matrix_UB_32      0.0086160000
_diffrn_orient_matrix_UB_33      0.0014330000
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.571
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6903
_diffrn_reflns_point_group_measured_fraction_full 0.571
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         50.550
_diffrn_reflns_theta_min         4.055
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_preparation       ..
_exptl_crystal_recrystallization_method ..
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0778P)^2^+6.0374P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3231
_reflns_number_total             3933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02030h2.cif
_cod_data_source_block           exp_6194_auto
_cod_depositor_comments          'Adding full bibliography for 1571516.cif.'
_cod_database_code               1571516
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.229
_shelx_estimated_absorpt_t_min   0.103
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O10(H10A,H10B), O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C31(H31), C25(H25), C21(H21), C27(H27), C24(H24),
 C32(H32), C7(H7), C17(H17), C6(H6), C5(H5), C37(H37), C28(H28), C18(H18),
 C20(H20), C3(H3)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              83228
_olex2_exptl_crystal_mounting_method ..
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.374