| Crystal data |
| Chemical formula |
C6H2Cl2O4·C3H6N2O |
C6H2Cl2O4·2C3H4N2O2
|
|
M
r
|
295.08 |
409.14 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, C2/c
|
| Temperature (K) |
180 |
180 |
|
a, b, c (Å) |
5.0180 (4), 14.6142 (10), 15.8882 (11) |
19.5690 (8), 5.18661 (10), 16.6103 (3) |
| β (°) |
105.563 (3) |
117.965 (3) |
|
V (Å3) |
1122.43 (15) |
1489.03 (8) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.59 |
0.49 |
| Crystal size (mm) |
0.45 × 0.29 × 0.23 |
0.49 × 0.33 × 0.24 |
| |
| Data collection |
| Diffractometer |
Rigaku R-AXIS RAPIDII |
Rigaku R-AXIS RAPIDII |
| Absorption correction |
Numerical (NUMABS; Higashi, 1999 ▸) |
Numerical (NUMABS; Higashi, 1999 ▸) |
|
T
min, T
max
|
0.716, 0.873 |
0.808, 0.888 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
21546, 3266, 3040 |
14622, 2181, 2029 |
|
R
int
|
0.057 |
0.072 |
| (sin θ/λ)max (Å−1) |
0.704 |
0.704 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.033, 0.092, 1.07 |
0.036, 0.100, 1.08 |
| No. of reflections |
3266 |
2181 |
| No. of parameters |
179 |
130 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.54, −0.31 |
0.44, −0.40 |
