| Crystal data |
| Chemical formula |
C14H15N4O3+·Cl−·2H2O |
C13H14N5O3+·Cl−·2H2O |
|
M
r
|
358.78 |
359.77 |
| Crystal system, space group |
Monoclinic, Ia
|
Triclinic, P
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
6.6920 (3), 14.0625 (5), 16.9446 (6) |
7.5854 (2), 9.0709 (3), 11.4235 (3) |
| α, β, γ (°) |
90, 96.821 (4), 90 |
87.954 (2), 89.397 (2), 86.604 (3) |
|
V (Å3) |
1583.31 (11) |
784.10 (4) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.28 |
0.28 |
| Crystal size (mm) |
0.15 × 0.05 × 0.02 |
0.04 × 0.04 × 0.01 |
| |
| Data collection |
| Diffractometer |
XtaLAB AFC12 (RCD3): Kappa single CCD |
XtaLAB AFC12 (RCD3): Kappa single CCD |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
Tmin, Tmax
|
0.817, 1.000 |
0.748, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
3463, 3463, 3382 |
14113, 3586, 3448 |
|
R
int
|
– |
0.046 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.649 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.028, 0.076, 1.04 |
0.088, 0.137, 1.43 |
| No. of reflections |
3463 |
3586 |
| No. of parameters |
243 |
242 |
| No. of restraints |
2 |
0 |
| 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) |
0.32, −0.17 |
0.48, −0.37 |
| Absolute structure |
Flack (1983 ▸) |
– |
| Absolute structure parameter |
0.43 (3) |
– |
