| Crystal data |
| Chemical formula |
C7H4N2O6·C7H7NO3·0.2H2O |
C7H4N2O6·C11H9NO3·C2D6OS |
|
M
r
|
368.86 |
499.49 |
| Crystal system, space group |
Triclinic, P
|
Triclinic, P
|
| Temperature (K) |
200 |
200 |
|
a, b, c (Å) |
7.0717 (5), 7.5974 (4), 28.7175 (19) |
7.6488 (6), 12.3552 (10), 13.3768 (10) |
| α, β, γ (°) |
87.926 (5), 86.498 (6), 87.584 (5) |
116.833 (8), 96.274 (6), 97.626 (7) |
|
V (Å3) |
1537.77 (17) |
1097.40 (18) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.14 |
0.21 |
| Crystal size (mm) |
0.35 × 0.35 × 0.30 |
0.45 × 0.40 × 0.32 |
| |
| Data collection |
| Diffractometer |
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 ▶) |
|
T
min, T
max
|
0.966, 0.990 |
0.94, 0.98 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
10302, 6044, 4158 |
7457, 4310, 3490 |
|
R
int
|
0.027 |
0.023 |
| (sin θ/λ)max (Å−1) |
0.617 |
0.617 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.056, 0.149, 1.01 |
0.040, 0.097, 1.02 |
| No. of reflections |
6044 |
4310 |
| No. of parameters |
502 |
319 |
| No. of restraints |
8 |
4 |
| 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) |
0.86, −0.28 |
0.26, −0.25 |
