Sky-blue thermally activated delayed fluorescence (TADF) based on Ag(i) complexes: strong solvation-induced emission enhancement
Artem'ev, Alexander V.; Shafikov, Marsel Z.; Schinabeck, Alexander; Antonova, Olga V.; Berezin, Alexey S.; Bagryanskaya, Irina Yu.; Plusnin, Pavel E.; Yersin, Hartmut; Inorganic Chemistry Frontiers 6 (2019) 3168–; doi:10.1039/C9QI01069F

data_4350107
_publ_section_title
;
 Sky-blue thermally activated delayed fluorescence (TADF) based on Ag(i)
 complexes: strong solvation-induced emission enhancement
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3168
_journal_paper_doi               10.1039/C9QI01069F
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C46 H36 Ag N10 P3 S'
_chemical_formula_sum            'C46 H36 Ag N10 P3 S'
_chemical_formula_weight         961.69
_chemical_melting_point          457
_chemical_name_systematic
; 
 Tris[tris(2-pyridyl)phosphine)thiocyanato-silver(I)]  
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8909(2)
_cell_length_b                   15.2773(4)
_cell_length_c                   26.0826(6)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.30
_cell_volume                     4339.72(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 4044 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0278P)^2^+1.7430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                10296
_reflns_number_total             11712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi01069f2.cif
_cod_data_source_block           agncs2
_cod_database_code               4350107
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              96840
_shelx_hkl_checksum              76990