| Crystal data |
| Chemical formula |
2C6H5.5NO2
0.5+·C6HCl2O4
−·2H2O |
2C10H7NO2·C6H2Cl2O4·2H2O |
|
M
r
|
491.24 |
591.36 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
180 |
200 |
|
a, b, c (Å) |
15.1028 (10), 3.6851 (3), 17.5689 (13) |
4.4745 (2), 10.5448 (8), 13.6111 (6) |
| α, β, γ (°) |
90, 101.871 (3), 90 |
96.652 (4), 94.109 (3), 99.009 (4) |
|
V (Å3) |
956.89 (12) |
627.38 (6) |
|
Z
|
2 |
1 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.40 |
0.32 |
| Crystal size (mm) |
0.35 × 0.18 × 0.13 |
0.41 × 0.21 × 0.03 |
| |
| 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
|
0.896, 0.949 |
0.925, 0.990 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
17752, 2789, 2537 |
12358, 3666, 2755 |
|
R
int
|
0.021 |
0.122 |
| (sin θ/λ)max (Å−1) |
0.704 |
0.704 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.030, 0.079, 1.11 |
0.052, 0.149, 1.01 |
| No. of reflections |
2789 |
3666 |
| No. of parameters |
176 |
197 |
| No. of restraints |
8 |
2 |
| 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, −0.24 |
0.52, −0.45 |
