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analysis
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A single crystal of [AuCl(PPh3)2] with the dimensions of 0.20 ¥
0.20 ¥ 0.20 mm was used for the X-ray diffraction experiment.
Intensity data were collected at four temperatures (177, 156,
137, and 118 K, in this order) in the dark (light-off) and under
photoirradiation (light-on) on a Rigaku R-AXIS Rapid installed
˚
at a rotating anode source (Mo Ka radiation, l = 0.71073 A) and
equipped with a Rigaku nitrogen-gas stream temperature control
system. After the data collection at 118 K, the temperature was
raised to 215 K and intensity data at the light-off and light-on
stages were collected in the same way. A set of data frames (in the
0◦ to 160◦ range, w scan) were collected at four j orientations
(0, 90, 180 and 270◦), and the c arm was fixed in 45◦. The
integration and Lorentz-polarization and absorption correction
were performed by using a program HKL-2000.25 Each structure
was solved by direct methods (SIR2002)26 and refined by the
full-matrix least-square method (SHELXL-97).27 All the non-
hydrogen atoms were refined with anisotropic temperature factors.
All the hydrogen atoms were found in the difference Fourier
map and refined isotropically using the relation for Uiso = 1.2Ueq
of the connected carbon atom. Since structures at the ground
and photoexcited states almost overlapped in the light-on stage,
the photoexcited structure could not be refined as a disordered
model. So the obtained structure was an average of the ground-
state and photo-excited structure. Thus the structural change by
photoexcitation was calculated between the averaged structure
(light-on stage) and ground-state structure (light-off stage). CCDC
reference numbers 708777–708786. For crystallographic data in
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Acknowledgements
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This work was supported by Grant-in-Aid for JSPS (Japan Society
for the Promotion of Science) Fellows.
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