A unique tetranuclear Ag(i) complex emitting efficient thermally activated delayed fluorescence with a remarkably short decay time.
Gan, Xue-Min; Yu, Rongmin; Chen, Xu-Lin; Yang, MingXue; Lin, Ling; Wu, Xiao-Yuan; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5956–5960; doi:10.1039/c8dt00837j

data_7045957
_publ_section_title
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 A unique tetranuclear Ag(i) complex emitting efficient thermally
 activated delayed fluorescence with a remarkably short decay time.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5956
_journal_page_last               5960
_journal_paper_doi               10.1039/c8dt00837j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C136 H108 Ag4 N10 O3 P6, 2(B F4), 3(C2 H6 O)'
_chemical_formula_sum            'C142 H126 Ag4 B2 F8 N10 O6 P6'
_chemical_formula_weight         2859.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-23 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                73.403(3)
_cell_angle_beta                 83.415(2)
_cell_angle_gamma                89.935(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0433(4)
_cell_length_b                   21.6547(7)
_cell_length_c                   22.9726(6)
_cell_measurement_reflns_used    17050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1990
_cell_measurement_theta_min      3.8380
_cell_volume                     6647.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.551
_exptl_absorpt_coefficient_mu    5.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.663
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         25147
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+4.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19467
_reflns_number_total             25147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00837j2.cif
_cod_data_source_block           rabs
_cod_depositor_comments          'Adding full bibliography for 7045957.cif.'
_cod_original_cell_volume        6647.2(3)
_cod_database_code               7045957
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.491
_shelx_estimated_absorpt_t_min   0.471
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3S of O3S, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H4S of O4S, H1S of O1S, H2S of O2S
2. Restrained distances
 C5S-C6S
 1.54 with sigma of 0.01
 C7S-C8S
 1.54 with sigma of 0.01
 O3S-C5S
 1.4 with sigma of 0.01
 O4S-C7S
 1.4 with sigma of 0.01
 O3S-C6S
 2.6 with sigma of 0.01
 O4S-C8S
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4S) \\sim Ueq: with sigma of 1 and sigma for terminal atoms of 0.01
4. Others
 Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F7)=Sof(F8)=FVAR(1)
 Fixed Sof: O3S(0.5) H3S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5)
 H6SB(0.5) H6SC(0.5) O4S(0.5) H4S(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5) C8S(0.5)
 H8SA(0.5) H8SB(0.5) H8SC(0.5)
 Fixed Uiso: O2S(0.1) C3S(0.1) C0AA(0.1) C7S(0.1)
5.a Riding coordinates:
 O3S(H3S)
5.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C7S(H7SA,H7SB)
5.c Me refined with riding coordinates:
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C135(H13A,H13B,H13C), C136(H13D,
 H13E,H13F), C2S(H2SA,H2SB,H2SC), C0AA(H0AA,H0AB,H0AC), C6S(H6SA,H6SB,H6SC),
 C8S(H8SA,H8SB,H8SC)
5.d 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), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
 C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
  C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88),
 C89(H89), C92(H92), C93(H93), C94(H94), C95(H95), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C119(H119), C124(H124), C125(H125), C126(H126), C127(H127),
 C128(H128), C133(H133)
5.e Tetrahedral OH refined with riding coordinates:
 O1S(H1S), O2S(H2S), O4S(H4S)
;
_olex2_submission_special_instructions 'No special instructions were received'