| Crystal data |
| Chemical formula |
NH4
+C8H7O3
|
NH4
+C8H6FO3
|
NH4
+C9H8ClNO3
0.5H2O |
|
M
r
|
169.17 |
187.17 |
226.65 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, P21/c
|
Monoclinic, C2/c
|
| Temperature (K) |
200 |
200 |
200 |
|
a, b, c () |
17.824(2), 7.1453(6), 6.7243(7) |
18.386(2), 7.1223(6), 6.7609(6) |
38.0396(9), 4.4560(8), 12.944(5) |
| () |
90.321(9) |
93.399(8) |
104.575(5) |
|
V (3) |
856.38(15) |
883.79(14) |
2123.5(9) |
|
Z
|
4 |
4 |
8 |
| Radiation type |
Mo K
|
Mo K
|
Mo K
|
| (mm1) |
0.10 |
0.12 |
0.35 |
| Crystal size (mm) |
0.35 0.25 0.10 |
0.26 0.20 0.05 |
0.35 0.35 0.10 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Gemini-S CCD detector |
Oxford Diffraction Gemini-S CCD detector |
Oxford Diffraction Gemini-S CCD detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▶) |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▶) |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▶) |
|
T
min, T
max
|
0.920, 0.980 |
0.960, 0.980 |
0.913, 0.980 |
| No. of measured, independent and observed [I > 2(I)] reflections |
5450, 1686, 1218 |
5619, 1738, 1304 |
6215, 2087, 1771 |
|
R
int
|
0.052 |
0.033 |
0.030 |
| (sin /)max (1) |
0.617 |
0.617 |
0.617 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.063, 0.163, 1.10 |
0.053, 0.116, 1.10 |
0.036, 0.091, 1.03 |
| No. of reflections |
1686 |
1738 |
2087 |
| No. of parameters |
109 |
118 |
132 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
|
max, min (e 3) |
0.29, 0.24 |
0.16, 0.22 |
0.32, 0.28 |
