Supplementary material (ESI) for J. Mater. Chem.
This journal is © The Royal Society of Chemistry 2003
[meso-Tetrakis(pentafluorophenyl)porphyrinato] Platinum(II) as an Efficient,
Oxidation-Resistant Red Phosphor: Spectroscopic Properties and Applications in
Organic Light-Emitting Diodes
Prof. Y. Wang
Key Laboratory for Supramolecular Structure and Spectroscopy of Ministry of
Education, Jilin University, Changchun 130023 (China)
Details of photoluminescence measurements; transient absorption spectra of PtF20TPP;
photophysical properties of PtF20TPP in different solvents; EL spectra and performances of
OLEDs using PtF20TPP as emitters at various doping levels; crystallographic data for
PtF20TPP.
SI 1
Supplementary material (ESI) for J. Mater. Chem.
This journal is © The Royal Society of Chemistry 2003
0.075
10s
20s
40s
80s
150s
0.050
0.025
A
0.000
-0.025
-0.050
-0.075
-0.100
-0.125
400
450
500
550
600
650
700
Wavelength (nm)
Transient absorption spectra for PtF20TPP in acetonitrile following 355 nm excitation
SI 2
Supplementary material (ESI) for J. Mater. Chem.
This journal is © The Royal Society of Chemistry 2003
Table. Photophysical Properties of PtF20TPP in different solvents
Solvent
em (nm)

 (s)
Hexane
647
0.081
52
CH2Cl2
648
0.088
60
Acetonitrile
647
0.084
55
MeOH
647
0.045
26
SI 3
Supplementary material (ESI) for J. Mater. Chem.
This journal is © The Royal Society of Chemistry 2003
600
EL Intensity (a. u.)
500
10 V
400
300
5V
200
100
0
400
450
500
550
600
650
700
750
650
700
750
Wavelength (nm)
600
11 V
EL Intensity (a. u.)
500
400
300
5V
200
100
0
400
450
500
550
600
Wavelength (nm)
EL spectra of Devices 2 (top) and 4 (bottom) at various voltages
SI 4
Supplementary material (ESI) for J. Mater. Chem.
This journal is © The Royal Society of Chemistry 2003
800
700
Device 1 (4% PtF20TPP)
Device 2 (6% PtF20TPP)
Device 3 (8% PtF20TPP)
Device 4 (12% PtF20TPP)
EL Intensity (a.u.)
600
500
400
300
200
100
0
400
450
500
550
600
650
Wavelength (nm)
EL spectra of Devices 14 recorded at 8 V
SI 5
700
750
Supplementary material (ESI) for J. Mater. Chem.
This journal is © The Royal Society of Chemistry 2003
200
16
14
150
2
Luminance (cd/m )
2
Current (mA/cm )
12
10
100
8
6
50
4
2
0
0
2
4
6
8
10
12
14
Voltage (V)
140
28
120
24
80
16
60
12
40
8
20
4
0
0
4
6
8
10
12
2
Luminance (cd/m )
20
2
Current (mA/cm )
100
14
Voltage (V)
Current-voltage and luminance-voltage characteristics of Devices 2 (top) and 4 (bottom)
SI 6
Crystal Data for PtF20TPP
Crystal data: Formula: [PtF20TPP](H2O)0.33, [C44 H8.67 F20 N4 O0.33 Pt]; formula weight =
1173.64, rhombohedral, R -3, a = 14.2727(16) Å,= 88.309(17)°,V = 2903.8(6) Å3, Z = 3,
Dc = 2.013 g cm-3, (Mo-K) = 3.764 mm-1, F(000) = 1684, T = 301 K.
Data collection: A crystal of dimensions 0.4 × 0.3 × 0.1 mm mounted in a glass capillary was
used for data collection at 28oC on a MAR diffractometer with a 300 mm image plate
detector using graphite monochromatized Mo-K radiation ( = 0.71073 Å). Data collection
was made with 2o oscillation steps of , 300 seconds exposure time and scanner distance at
120 mm. 100 images were collected.
Data reduction: The images were interpreted and intensities integrated using program
DENZO 1 .
Structure solution: The structure was solved by direct methods employing SHELXS-97
program2 on PC. Almost all atoms except the water molecule were located according to the
direct methods. The position of the O atom was found after successful refinement by fullmatrix least-squares using program SHELXL-97 3 on PC.
Structure refinement: According to the SHELXL-97 program,3 all 3553 independent
reflections (Rint 4 equal to 0.0697, 2780 reflections larger than 4(Fo)) from a total 19190
reflections were participated in the full-matrix least-square refinement against F2. These
reflections were in the range -17<=h<= 17, -17<=k<= 17, -15<=l<= 15 with 2 max equal to
51.06o.
One crystallographic asymmetric unit consists of one half of formula unit, inclusive one third
of water molecule. In the final stage of least-squares refinement, all non-hydrogen atoms
were refined anisotropically. H atoms except those on O of water molecule are generated by
program SHELXL-97. The positions of H atoms are calculated based on riding mode with
thermal parameters equal to 1.2 times that of the associated C atoms, and participated in the
calculation of final R-indices5.
Convergence (( /)max = 0.001, av. 0.001) for 315 variable parameters by full-matrix leastsquares refinement on F2 reaches to R1 = 0.0336 and wR2 = 0.0848 with a goodness-of-fit of
0.994, the parameters a and b for weighting scheme are 0.0639 and 0.0. The final difference
Fourier map shows maximum rest peaks and holes of 0.482 and -1.037 eÅ-3 respectively.
Drawing: The ORTEP 6 drawing of the molecule was made with thermal ellipsoids at the 30
% probability level.
Otwinowski, Z. and Minor, W., “Processing of X-ray Diffraction Data Collected in Oscillation Mode”,
Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p. 307-326, 1997. Carter C.
W., Sweet Jr. & R. M., Eds., Academic Press.
2
SHELXS97, Sheldrick, G. M. (1997). SHELX97. Programs for Crystal Structure Analysis (Release 97-2).
University of Goetingen, Germany.
3
SHELXL97, Sheldrick, G. M. (1997). SHELX97. Programs for Crystal Structure Analysis (Release 97-2).
University of Goetingen, Germany.
4
Rint = | Fo2- Fo2(mean) | / [ Fo2]
5
Since the structure refinements are against F2, R-indices based on F2 are larger than (more than double) those
based on F. For comparison with older refinements based on F and an OMIT threshold, a conventional index
R1 based on observed F values larger than 4(Fo) is also given (corresponding to Intensity2(I)). wR2 = { [
w( Fo2– Fc2)2] / [ w(Fo2)2] }1/2, R1 = ||Fo| – |Fc|| / |Fo|, The Goodness of Fit is always based on F2:
GooF = S = { [ w( Fo2– Fc2)2] / ( n– p) }1/2, where n is the number of reflections and p is the total number
of parameters refined. The weighting scheme is: w = 1/[2(Fo2) + (aP)2+ bP ], where P is [ 2 Fc2+ Max( Fo2,0)
]/3.
6
ORTEP3 for Windows - Farrugia, L. J. (1997) J. Appl. Cryst. 30, 565.
1
SI 7