| empirical formula |
C30H16I2N4O4
|
C30H12F4I2N4O4
|
C36H20I2N4O4
|
C24H12I2N4O4
|
| formula weight |
750.27 |
822.24 |
826.36 |
674.18 |
| temp/K |
293(2) |
293(2) |
293(2) |
296.15 |
| crystal system |
triclinic |
triclinic |
triclinic |
triclinic |
| space group |
P1̅ |
P1̅ |
P1̅ |
P1̅ |
|
a/Å |
5.3753(8) |
9.8430(14) |
5.3330(8) |
9.2012(12) |
|
b/Å |
10.9675(16) |
10.7528(15) |
11.7660(18) |
10.2240(13) |
|
c/Å |
11.5660(16) |
13.5633(19) |
13.344(2) |
11.8318(15) |
|
α/°
|
74.520(2) |
83.888(2) |
113.977(2) |
78.084(2) |
|
β/°
|
78.023(2) |
85.711(2) |
94.197(3) |
84.420(2) |
|
γ/°
|
83.208(2) |
78.97 |
103.053(2) |
85.457(2) |
| volume/Å3
|
641.39(16) |
1398.8(3) |
732.4(2) |
1081.9(2) |
| Z |
1 |
2 |
1 |
2 |
| ρcalc, g/cm3
|
1.942 |
1.952 |
1.874 |
2.069 |
| μ/mm-1
|
2.498 |
2.320 |
2.198 |
2.949 |
|
F(000) |
362.0 |
788.0 |
402.0 |
644.0 |
| crystal
size/mm3
|
1.2 × 0.3 × 0.3 |
1.2 × 0.4 × 0.3 |
1.1 × 0.5 × 0.5 |
1.1 × 0.4 × 0.3 |
| radiation |
MoKα |
MoKα |
MoKα |
MoKα |
| 2Θ range for data collection/° |
3.718–62.274 |
3.024–63.786 |
3.4–57.234 |
3.53–60.652 |
| index ranges |
–7 ≤ h ≤ 7 |
–14 ≤ h ≤ 14 |
–7 ≤ h ≤ 7 |
–13 ≤ h ≤ 13 |
| |
–15 ≤ k ≤ 15 |
–15 ≤ k ≤ 15 |
–15 ≤ k ≤ 15 |
–14 ≤ k ≤ 14 |
| |
–16 ≤ l ≤ 16 |
–20 ≤ l ≤ 20 |
–17 ≤ l ≤ 17 |
–16 ≤ l ≤ 16 |
| reflections collected |
10482 |
23248 |
10570 |
17450 |
| independent reflections |
3984 |
8955 |
3727 |
6457 |
| |
Rint = 0.0353 |
Rint = 0.0659 |
Rint = 0.0419 |
Rint = 0.0505 |
| |
Rsigma = 0.0443 |
Rsigma = 0.0917 |
Rsigma = 0.0497 |
Rsigma = 0.0643 |
| data restraints parameters |
3984 |
8955 |
3727 |
6457 |
| |
0 |
0 |
0 |
0 |
| |
181 |
397 |
248 |
307 |
| goodness-of-fit on F2
|
1.035 |
0.955 |
0.982 |
1.004 |
| final R indexes [I ≥ 2σ(I)] |
R1 = 0.0374, wR2 = 0.0766 |
R1 = 0.0466, wR2 = 0.0872 |
R1 = 0.0371, wR2 = 0.0756 |
R1 = 0.0399, wR2 = 0.0793 |
| final R indexes [all data] |
R1 = 0.0613, wR2 = 0.0859 |
R1 = 0.1163, wR2 = 0.1085 |
R1 = 0.0629, wR2 = 0.0848 |
R1 = 0.0826, wR2 = 0.0958 |
| largest diff. peak/hole/e·Å–3
|
0.86/–0.88 |
0.62/–0.59 |
0.73/–0.32 |
0.66/–0.64 |
