| Crystal data |
| Chemical formula |
C6H13N2
+·C7H4NO4
−·2H2O |
C6H14N2
2+·2C7H4NO4
−
|
|
M
r
|
315.33 |
446.42 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
6.5982 (1), 6.6074 (1), 34.4574 (6) |
9.1036 (4), 9.5027 (3), 12.0736 (3) |
| α, β, γ (°) |
90, 94.809 (1), 90 |
73.982 (3), 83.624 (3), 88.661 (3) |
|
V (Å3) |
1496.95 (4) |
997.68 (6) |
|
Z
|
4 |
2 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
0.94 |
0.99 |
| Crystal size (mm) |
0.30 × 0.30 × 0.20 |
0.40 × 0.40 × 0.20 |
| |
| Data collection |
| Diffractometer |
Agilent SuperNova Dual with an Atlas detector |
Agilent SuperNova Dual with an Atlas detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▸) |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▸) |
|
T
min, T
max
|
0.888, 1.000 |
0.991, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11203, 3072, 2949 |
17849, 4101, 3775 |
|
R
int
|
0.015 |
0.046 |
| (sin θ/λ)max (Å−1) |
0.626 |
0.626 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.039, 0.099, 1.04 |
0.074, 0.229, 1.12 |
| No. of reflections |
3072 |
4101 |
| No. of parameters |
215 |
295 |
| No. of restraints |
7 |
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) |
0.40, −0.30 |
0.60, −0.58 |
