54
2 Biphenyl Moiety for a Solvent Responsive Aryl Gold(I) …
Table 2.4 (continued)
Compound
3/CHCl 3
3/Py
3/CH 2 Cl 2
3/CH 2 Br 2
No. of
reflections
Total: 77,894
Unique: 5972
R int = 0.0966
Total: 22,305
Unique: 5479
R int = 0.1726
Total: 23,287
Unique: 5627
R int = 0.1025
Total: 24,242
Unique: 5721
R int = 0.1839
R a
1
0.0362
0.0734
0.0518
0.0870
wR h
2
0.0972
0.2274
0.1345
0.1740
GOF c
1.011
1.051
1.083
0.994
Max./Mini.
peak I d (Å 3 )
1.79 e − /−1.36 e −
2.36 e − /−3.07 e −
2.85 e − /−3.67 e −
3.95 e − /−4.51 e −
Compound
3/DMA
3/AcH
3/CH 3 CN
3/DMF
CCDC
number
1486480
1486474
1486478
1486481
Empirical
formula
C 28 H 22.5 Au 2 N 2 O 0.5 C 27 H 20 Au 2 N 2 O 0.5 C 28 H 21 Au 2 N 3
C 27.5 H 21.5 Au 2 N 2.5 O 0.5
Formula
weight
795.94
774.40
793.43
788.92
Crystal
system
0.110 × 0.109 ×
0.091
0.155 × 0.134 ×
0.124
0.151 × 0.116
× 0.099
0.107 × 0.097 × 0.094
Crystal size
(mm)
Monoclinic
Monoclinic
Monoclinic
Monoclinic
a (Å)
14.126(2)
14.049(2)
14.5267(12)
13.946(3)
b (Å)
22.8906(11)
23.107(3)
22.4381(19)
22.946(4)
c (Å)
14.8860(6)
14.788(2)
14.9342(16)
14.767(3)
α (°)
90
90
90
90
β (°)
95.518(9)
95.085(4)
97.384(4)
94.872(9)
γ (°)
90
90
90
90
V (Å 3 )
4791.0(9)
4781.6(12)
4827.5(8)
4708.6(16)
Space group
I2/a (#15)
I2/a (#15)
I2/a (#15)
I2/a (#15)
Z value
8
4
8
8
D calc
(g cm −3 )
2.207
2.192
2.183
2.226
Temperature
(K)
123
123
123
123
2θ max (°)
55.0
51.0
54.9
51.0
μ(Mo K α )
(cm −1 )
123.038
123.199
122.055
125.137
No. of
reflections
Total: 18,503
Unique: 4359
R int = 0.0767
Total: 9549
Unique: 2279
R int = 0.0779
Total: 21,404
Unique: 5502
R int = 0.0905
Total: 16,988
Unique: 4370
R int = 0.1690
R a
1
0.0395
0.0427
0.0546
0.0798
wR h
2
0.0672
0.0625
0.1172
0.2505
GOF c
1.011
1.069
1.063
1.081
(continued)
2 Biphenyl Moiety for a Solvent Responsive Aryl Gold(I) …
Table 2.4 (continued)
Compound
3/CHCl 3
3/Py
3/CH 2 Cl 2
3/CH 2 Br 2
No. of
reflections
Total: 77,894
Unique: 5972
R int = 0.0966
Total: 22,305
Unique: 5479
R int = 0.1726
Total: 23,287
Unique: 5627
R int = 0.1025
Total: 24,242
Unique: 5721
R int = 0.1839
R a
1
0.0362
0.0734
0.0518
0.0870
wR h
2
0.0972
0.2274
0.1345
0.1740
GOF c
1.011
1.051
1.083
0.994
Max./Mini.
peak I d (Å 3 )
1.79 e − /−1.36 e −
2.36 e − /−3.07 e −
2.85 e − /−3.67 e −
3.95 e − /−4.51 e −
Compound
3/DMA
3/AcH
3/CH 3 CN
3/DMF
CCDC
number
1486480
1486474
1486478
1486481
Empirical
formula
C 28 H 22.5 Au 2 N 2 O 0.5 C 27 H 20 Au 2 N 2 O 0.5 C 28 H 21 Au 2 N 3
C 27.5 H 21.5 Au 2 N 2.5 O 0.5
Formula
weight
795.94
774.40
793.43
788.92
Crystal
system
0.110 × 0.109 ×
0.091
0.155 × 0.134 ×
0.124
0.151 × 0.116
× 0.099
0.107 × 0.097 × 0.094
Crystal size
(mm)
Monoclinic
Monoclinic
Monoclinic
Monoclinic
a (Å)
14.126(2)
14.049(2)
14.5267(12)
13.946(3)
b (Å)
22.8906(11)
23.107(3)
22.4381(19)
22.946(4)
c (Å)
14.8860(6)
14.788(2)
14.9342(16)
14.767(3)
α (°)
90
90
90
90
β (°)
95.518(9)
95.085(4)
97.384(4)
94.872(9)
γ (°)
90
90
90
90
V (Å 3 )
4791.0(9)
4781.6(12)
4827.5(8)
4708.6(16)
Space group
I2/a (#15)
I2/a (#15)
I2/a (#15)
I2/a (#15)
Z value
8
4
8
8
D calc
(g cm −3 )
2.207
2.192
2.183
2.226
Temperature
(K)
123
123
123
123
2θ max (°)
55.0
51.0
54.9
51.0
μ(Mo K α )
(cm −1 )
123.038
123.199
122.055
125.137
No. of
reflections
Total: 18,503
Unique: 4359
R int = 0.0767
Total: 9549
Unique: 2279
R int = 0.0779
Total: 21,404
Unique: 5502
R int = 0.0905
Total: 16,988
Unique: 4370
R int = 0.1690
R a
1
0.0395
0.0427
0.0546
0.0798
wR h
2
0.0672
0.0625
0.1172
0.2505
GOF c
1.011
1.069
1.063
1.081
(continued)