| CCDC number |
1956239
|
1956237
|
| Chemical formula |
2(C15H15N6OP)·2(C3H7NO)·H2O |
C3H3CuO6·C2H8N |
|
M
r (gr mol−1) |
816.81 |
244.69 |
| Temperature (K) |
100 |
100 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, I2/a
|
|
a, b, c (Å) |
10.625 (2), 18.707 (4), 20.479 (4) |
11.5393 (16), 8.6391 (6), 8.8358 (9) |
|
β (°) |
98.25 (3) |
95.746 (11) |
|
V (Å3) |
4028.3 (14) |
876.41 (16) |
|
Z
|
4 |
4 |
| Radiation type |
Synchrotron, λ = 0.700 Å |
Synchrotron, λ = 0.700 Å |
|
μ (mm−1) |
0.16 |
2.39 |
|
F(000) |
1720 |
500 |
| Crystal size (mm) |
0.08 × 0.02 × 0.01 |
0.11 × 0.09 × 0.08 |
| Crystal color/habit |
Colorless/Needle |
Colorless/prism |
| Diffractometer |
Huber 4-circles Kappa Goniometer, Pilatus 2M detector |
Huber 4-circles Kappa Goniometer, Pilatus 2M detector |
| Theta range for data collection (°) |
2.6 to 28.6 |
2.7 to 31.2 |
| Absorption correction |
Multi-scan/XDS
|
Multi-scan/CrysAlis PRO
|
| No. of measured, independent and observed [I > 2.0σ(I)] reflections |
57 512, 9811, 9586 |
3048, 1239, 951 |
|
R
int
|
0.032 |
0.047 |
| (sin θ/λ)max (Å−1) |
0.663 |
0.752 |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.037, 0.098, 1.07 |
0.073, 0.282, 1.17 |
| No. of reflections |
9811 |
1239 |
| No. of parameters |
551 |
63 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.31, −0.47 |
1.37, −1.03 |
