Capturing the short-lived excited singlet state in crystals of a TADF silver(I) complex.
Łaski, Piotr; Drapała, Jakub; Kamiński, Radosław; Durka, Krzysztof; Szarejko, Dariusz; Henning, Robert; Jarzembska, Katarzyna N.; Chemical communications (Cambridge, England) 61 (2025) 16560–16563; doi:10.1039/d5cc04193g

data_7134996
_publ_section_title
;
 Capturing the short-lived excited singlet state in crystals of a TADF
 silver(I) complex.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16560
_journal_page_last               16563
_journal_paper_doi               10.1039/d5cc04193g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C48 H38 Ag P3 S'
_chemical_formula_sum            'C48 H38 Ag P3 S'
_chemical_formula_weight         847.7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2025-07-15 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                72.057(2)
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_cell_angle_gamma                81.5120(18)
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_cell_length_b                   12.0536(3)
_cell_length_c                   15.9663(3)
_cell_measurement_reflns_used    15551
_cell_measurement_temperature    100
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_cell_volume                     1963.63(8)
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5373
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8080
_diffrn_reflns_theta_full        76.29
_diffrn_reflns_theta_max         76.28
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4337
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.96
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.1270
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    156
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                6443
_reflns_number_total             8080
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5cc04193g2.cif
_cod_data_source_block           Ag-dppbz-dpps-Rigid-Body
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134996--7134997.cif.
;
_cod_original_cell_volume        1963.64(8)
_cod_database_code               7134996