| Crystal data |
| Chemical formula |
(C13H12N3)2[CdI4] |
2C13H12N3
+·1.5Cl−·0.5NO3
−·3H2O |
|
M
r
|
1040.51 |
558.74 |
| Crystal system, space group |
Monoclinic, P21/n
|
Triclinic, P
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
17.2718 (2), 16.6530 (1), 22.4402 (2) |
7.3959 (5), 10.2889 (8), 18.5155 (10) |
| α, β, γ (°) |
90, 108.922 (1), 90 |
88.208 (5), 95.033 (5), 108.916 (5) |
|
V (Å3) |
6105.62 (10) |
1327.71 (16) |
|
Z
|
8 |
2 |
| Radiation type |
Mo Kα |
Cu Kα |
| μ (mm−1) |
4.79 |
2.14 |
| Crystal size (mm) |
0.45 × 0.27 × 0.25 |
0.23 × 0.05 × 0.03 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Gemini |
Oxford Diffraction Gemini |
| Absorption correction |
Analytical (CrysAlis PRO; Rigaku OD, 2016 ▸) |
Analytical (CrysAlis PRO; Rigaku OD, 2016 ▸) |
|
T
min, T
max
|
0.248, 0.433 |
0.777, 0.942 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
207318, 31421, 23740 |
11325, 4693, 3366 |
|
R
int
|
0.048 |
0.050 |
| (sin θ/λ)max (Å−1) |
0.859 |
0.598 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.035, 0.096, 1.01 |
0.047, 0.121, 1.02 |
| No. of reflections |
31421 |
4693 |
| No. of parameters |
671 |
385 |
| No. of restraints |
0 |
9 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
2.66, −2.53 |
0.26, −0.26 |
