Silver(I)-iodine cluster with efficient thermally activated delayed fluorescence and suppressed concentration quenching.
Li, Xiao; Wei, Shan-Yue; Zhang, Dong-Hai; Hu, Jia-Xuan; Hou, Chen-Lu; Lin, Ting-Ting; Chen, Xu-Lin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1703–1709; doi:10.1039/d4dt02855d

data_7717623
_publ_section_title
;
 Silver(I)-iodine cluster with efficient thermally activated delayed
 fluorescence and suppressed concentration quenching.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1703
_journal_page_last               1709
_journal_paper_doi               10.1039/d4dt02855d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C90 H74 Ag2 I2 N2 P4), 3(C H2 Cl2)'
_chemical_formula_sum            'C183 H154 Ag4 Cl6 I4 N4 P8'
_chemical_formula_weight         3808.63
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.0702(5)
_cell_length_b                   13.9237(3)
_cell_length_c                   32.2579(8)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.62
_cell_volume                     8113.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            58229
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.947
_diffrn_reflns_theta_min         1.942
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0588 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.9226.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.098
_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     1309
_refine_ls_number_reflns         19303
_refine_ls_number_restraints     1335
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+12.3429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13035
_reflns_number_total             19303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02855d2.cif
_cod_data_source_block           mo_202394agi_0m_a
_cod_depositor_comments          'Adding full bibliography for 7717623.cif.'
_cod_database_code               7717623
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C92 = Cl3-C92 = Cl2-C91 = Cl2A-C91A = Cl1-C91 = Cl1A-C91A
 1.79 with sigma of 0.01
 Cl3-Cl4 = Cl1A-Cl2A = Cl1-Cl2
 2.924 with sigma of 0.02
3. Restrained planarity
 C40, C41, C42, C43, C44, C45
 with sigma of 0.01
 C89, C85, C86, C88, C90, C87
 with sigma of 0.01
 C40, C41A, C42A, C43A, C44A, C45A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C92 \\sim Cl3 \\sim Cl4: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C91 \\sim Cl1 \\sim Cl2 \\sim C91A \\sim Cl1A \\sim Cl2A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim
C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim
C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim
C78A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C86A \\sim C87A
\\sim C88A \\sim C89A \\sim C90A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C8A \\sim C9A \\sim
C10A \\sim C11A \\sim C12A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C41A \\sim C42A
\\sim C43A \\sim C44A \\sim C45A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C92) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(Cl2A)
\\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(C91A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Same fragment restrains
{C1, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C1, C2, C3, C4, C5, C6}
{C7, C8A, C9A, C10A, C11A, C12A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C7, C8, C9, C10, C11, C12}
{C40, C41A, C42A, C43A, C44A, C45A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C40, C41, C42, C43, C44, C45}
{C85, C86A, C87A, C88A, C89A, C90A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C85, C86, C87, C88, C89, C90}
{N2, C64A, C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A,
C76A, C77A, C78A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{N2, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78}
6. Others
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(1)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44A)=Sof(C45A)=Sof(H45A)=1-FVAR(2)
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(H6A)=1-FVAR(3)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=FVAR(3)
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12A)=1-FVAR(4)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=FVAR(4)
 Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=Sof(C89A)=
 Sof(H89A)=Sof(C90A)=Sof(H90A)=1-FVAR(5)
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89)=
 Sof(C90)=Sof(H90)=FVAR(5)
 Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=
 Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(C70A)=Sof(C71A)=Sof(C72A)=Sof(H72A)=
 Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=1-FVAR(6)
 Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=
 Sof(H68)=Sof(C69)=Sof(C70)=Sof(C71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=
 Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(6)
 Fixed Sof: C92(0.5) H92A(0.5) H92B(0.5) Cl3(0.5) Cl4(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C91A(H91C,H91D), C92(H92A,H92B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C60(H60), C62(H62), C63(H63), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
 C65(H65), C66(H66), C67(H67), C68(H68), C72(H72), C73(H73), C74(H74), C75(H75),
  C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C41A(H41A), C42A(H42A), C43A(H43A),
 C44A(H44A), C45A(H45A), C65A(H65A), C66A(H66A), C67A(H67A), C68A(H68A),
 C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A), C86A(H86A), C87A(H87A),
 C88A(H88A), C89A(H89A), C90A(H90A)
7.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F)
;
_shelx_res_checksum              53173
_shelx_hkl_checksum              19941
_olex2_submission_special_instructions 'No special instructions were received'