100
3 Luminescent Mechanochromism of a Chiral Complex: Distinct …
Table 3.4 Summary of X-ray crystallographic data for (rac)-1G and (S)-1G
Crystal
(rac)-1G
(S)-1G
CCDC name
1472283
1472333
Empirical formula
C 34.25 H 22.5 Au 2 Cl 0.5 N 2
C 34.5 H 23 Au 2 ClN 2
Formula weight
873.73
894.96
Crystal system
Orthorhombic
Orthorhombic
Crystal size/mm
0.165 × 0.131 × 0.072
0.362 × 0.091 × 0.036
a/ Å
13.0435(4)
13.3962(12)
b/ Å
18.7272(7)
19.3637(16)
c/ Å
23.6159(9)
22.587(2)
α/ ◦
90
90
β/ ◦
90
90
γ / ◦
90
90
V/ Å 3
5768.6(4)
5859.0(9)
Space group
Pbcn (#60)
P2 1 2 1 2 1 (#19)
Z value
8
8
D calc /g · cm −3
2.012
2.029
Temperature/K
123
123
2θ max / ◦
52.0
52.0
μ(MoK α )/cm −1
102.685
101.568
No. of reflections
Total: 46,284
Total: 5525
Measured
Unique: 5667
Unique: 2516
(R int = 0.0887)
(R int = 0.0574)
Residuals: (I > 2.00σ(I))/%
3.80
6.43
Residuals: w R 2 (all reflections)/%
7.49
13.83
Goodness of Fit (GOF)
1.061
1.052
Maximum peak in Final Diff. Map/Å 3
0.85 e −
1.67 e −
Minimum peak in final diff. Map/Å 3
−1.19 e −
−1.75 e −
Flack parameter
–
0.004 (15)
References
1. (a) Chi Z, Zhang X, Xu B, Zhou X, Ma C. Zhang Y. Liu S, Xu J (2012) Recent advances in
organic mechanofluorochromic materials. Chem Soc Rev 41:3878–3896. (b) Zhang X, Chi Z.
Zhang Y, Liu S, Xu J (2013) Recent advances in mechanochromic luminescent metal complexes. J Mater Chem C 1:3376–3390. (c) Sagara Y, Kato T (2009) Mechanically induced
luminescence changes in molecular assemblies. Nat Chem 1:605–610 (d) Balch AL (2009)
Dynamic crystals: visually detected mechanochemical changes in the luminescence of gold and
other transition-metal complexes. Angew Chem Int Ed 48:2641–2644. (e) Jobbágy C, Deák A
(2014) Stimuli-responsive dynamic gold complexes. Eur J Inorg Chem (2014):4434–4449. (f)
Sagara Y, Yamane S, Mitani M, Weder C, Kato T (2016) Mechanoresponsive luminescence:
mechanoresponsive luminescent molecular assemblies: an emerging class of materials. Adv
Mater 28:977–1326
3 Luminescent Mechanochromism of a Chiral Complex: Distinct …
Table 3.4 Summary of X-ray crystallographic data for (rac)-1G and (S)-1G
Crystal
(rac)-1G
(S)-1G
CCDC name
1472283
1472333
Empirical formula
C 34.25 H 22.5 Au 2 Cl 0.5 N 2
C 34.5 H 23 Au 2 ClN 2
Formula weight
873.73
894.96
Crystal system
Orthorhombic
Orthorhombic
Crystal size/mm
0.165 × 0.131 × 0.072
0.362 × 0.091 × 0.036
a/ Å
13.0435(4)
13.3962(12)
b/ Å
18.7272(7)
19.3637(16)
c/ Å
23.6159(9)
22.587(2)
α/ ◦
90
90
β/ ◦
90
90
γ / ◦
90
90
V/ Å 3
5768.6(4)
5859.0(9)
Space group
Pbcn (#60)
P2 1 2 1 2 1 (#19)
Z value
8
8
D calc /g · cm −3
2.012
2.029
Temperature/K
123
123
2θ max / ◦
52.0
52.0
μ(MoK α )/cm −1
102.685
101.568
No. of reflections
Total: 46,284
Total: 5525
Measured
Unique: 5667
Unique: 2516
(R int = 0.0887)
(R int = 0.0574)
Residuals: (I > 2.00σ(I))/%
3.80
6.43
Residuals: w R 2 (all reflections)/%
7.49
13.83
Goodness of Fit (GOF)
1.061
1.052
Maximum peak in Final Diff. Map/Å 3
0.85 e −
1.67 e −
Minimum peak in final diff. Map/Å 3
−1.19 e −
−1.75 e −
Flack parameter
–
0.004 (15)
References
1. (a) Chi Z, Zhang X, Xu B, Zhou X, Ma C. Zhang Y. Liu S, Xu J (2012) Recent advances in
organic mechanofluorochromic materials. Chem Soc Rev 41:3878–3896. (b) Zhang X, Chi Z.
Zhang Y, Liu S, Xu J (2013) Recent advances in mechanochromic luminescent metal complexes. J Mater Chem C 1:3376–3390. (c) Sagara Y, Kato T (2009) Mechanically induced
luminescence changes in molecular assemblies. Nat Chem 1:605–610 (d) Balch AL (2009)
Dynamic crystals: visually detected mechanochemical changes in the luminescence of gold and
other transition-metal complexes. Angew Chem Int Ed 48:2641–2644. (e) Jobbágy C, Deák A
(2014) Stimuli-responsive dynamic gold complexes. Eur J Inorg Chem (2014):4434–4449. (f)
Sagara Y, Yamane S, Mitani M, Weder C, Kato T (2016) Mechanoresponsive luminescence:
mechanoresponsive luminescent molecular assemblies: an emerging class of materials. Adv
Mater 28:977–1326