| Crystal data |
| Chemical formula |
2C5H5NO·C6H2Cl2O4
|
2C5H6NO+·C6Cl2O4
2−
|
2C5H6NO+·C6Cl2O4
2−
|
|
M
r
|
399.19 |
399.19 |
399.19 |
| Crystal system, space group |
Monoclinic, P2/c
|
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
120 |
120 |
120 |
|
a, b, c (Å) |
11.9402 (7), 3.7005 (2), 21.7919 (13) |
8.3659 (6), 8.5492 (6), 11.7087 (8) |
5.49136 (13), 8.2195 (4), 18.1382 (9) |
| α, β, γ (°) |
90, 121.278 (2), 90 |
90, 106.968 (3), 90 |
102.177 (3), 93.952 (3), 95.316 (4) |
|
V (Å3) |
822.92 (9) |
800.98 (9) |
793.52 (6) |
|
Z
|
2 |
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.43 |
0.45 |
0.45 |
| Crystal size (mm) |
0.39 × 0.36 × 0.21 |
0.21 × 0.20 × 0.12 |
0.35 × 0.25 × 0.12 |
| |
| Data collection |
| Diffractometer |
Rigaku R-AXIS RAPIDII |
Rigaku R-AXIS RAPIDII |
Rigaku R-AXIS RAPIDII |
| Absorption correction |
Multi-scan (ABSCOR; Higashi, 1995 ▸) |
Numerical (NUMABS; Higashi, 1999 ▸) |
Numerical (NUMABS; Higashi, 1999 ▸) |
|
T
min, T
max
|
0.804, 0.913 |
0.903, 0.948 |
0.890, 0.948 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
22767, 2401, 2316 |
15315, 2329, 2166 |
12373, 4597, 4124 |
|
R
int
|
0.013 |
0.017 |
0.036 |
| (sin θ/λ)max (Å−1) |
0.703 |
0.703 |
0.703 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.027, 0.076, 1.06 |
0.028, 0.075, 1.07 |
0.030, 0.080, 1.07 |
| No. of reflections |
2401 |
2329 |
4597 |
| No. of parameters |
124 |
124 |
247 |
| 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 |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.49, −0.24 |
0.52, −0.20 |
0.75, −0.34 |
