| CCDC number |
1956238
|
1960317
|
1956236
|
| Chemical formula |
2(C15H15·5Co0·5N6OP)·1.5(Cl2) |
C15H15N6OP |
2(C15H16N6OP)·0.398H2O |
|
M
r (gr/mol) |
818.89 |
326.3 |
659.76 |
| Temperature (K) |
100 |
100 |
100 |
| Crystal system, space group |
Monoclinic, P21/n
|
Trigonal, R3̄ |
Monoclinic, P21/n
|
|
a, b, c (Å) |
8.5130 (17), 15.816 (3), 26.981 (5) |
10.0040 (14), 28.420 (6) |
10.568 (2), 13.475 (3), 21.853 (4) |
|
β (°) |
93.06 (3) |
— |
92.35 (3) |
|
V (Å3) |
3627.6 (13) |
2463.1 (8) |
3109.3 (11) |
|
Z
|
4 |
6 |
4 |
| Radiation type |
Synchrotron, λ = 0.700 Å |
Synchrotron, λ = 0.700 Å |
Synchrotron, λ = 0.700 Å |
|
μ (mm−1) |
0.79 |
0.18 |
0.19 |
|
F(000) |
1676 |
1020 |
1376 |
| Crystal size (mm) |
0.11 × 0.10 × 0.04 |
0.12 × 0.05 × 0.03 |
0.09 × 0.05 × 0.02 |
| Crystal color/habit |
Colorless/Plate |
Colorless/Block |
Colorless/Block |
| Diffractometer |
Huber 4-circles Kappa Goniometer, Pilatus 2M detector |
Huber 4-circles Kappa Goniometer, Pilatus 2M detector |
Huber 4-circles Kappa Goniometer, Pilatus 2M detector |
| Theta range for data collection (°) |
1.5 to 27.7 |
2.9 to 28.6 |
2.7 to 28.1 |
| Absorption correction |
Multi-scan/XDS
|
Multi-scan/XDS
|
Multi-scan/XDS
|
| No. of measured, independent and observed [I > 2.0σ(I)] reflections |
51 573, 8709, 7105 |
11 798, 1339, 1335 |
44 499, 7572, 7353 |
|
R
int
|
0.023 |
0.038 |
0.025 |
| (sin θ/λ)max (Å−1) |
0.663 |
0.663 |
0.663 |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.068, 0.234, 1.07 |
0.048, 0.122, 1.18 |
0.037, 0.099, 1.06 |
| No. of reflections |
8709 |
1339 |
7572 |
| No. of parameters |
492 |
91 |
453 |
| No. of restraints |
4 |
0 |
0 |
| H-atom treatment |
H-atom parameters constrained |
All H-atom parameters refined |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
1.99, −0.95 |
0.51, −0.82 |
0.49, −0.47 |
