| Crystal data |
| Chemical formula |
C6H15N2
+·C7H3N2O6
−
|
C5H13N2
+·C7H3N2O6
−
|
C5H13N2
+·C7H4IO2
−
|
|
M
r
|
326.31 |
312.29 |
348.17 |
| Crystal system, space group |
Monoclinic, C2/c
|
Triclinic, P\overline{1} |
Triclinic, P\overline{1} |
| Temperature (K) |
293 |
293 |
293 |
|
a, b, c (Å) |
19.362 (1), 8.6279 (7), 19.318 (1) |
7.8023 (6), 10.3920 (8), 10.4770 (8) |
6.2418 (4), 9.5465 (8), 12.5346 (9) |
| α, β, γ (°) |
90, 97.261 (8), 90 |
73.578 (8), 74.289 (8), 71.828 (7) |
110.708 (8), 90.235 (5), 101.559 (6) |
|
V (Å3) |
3201.3 (4) |
758.49 (11) |
682.19 (9) |
|
Z
|
8 |
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.11 |
0.11 |
2.34 |
| Crystal size (mm) |
0.46 × 0.28 × 0.24 |
0.48 × 0.48 × 0.44 |
0.48 × 0.24 × 0.2 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur |
Oxford Diffraction Xcalibur |
Oxford Diffraction Xcalibur |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
|
T
min, T
max
|
0.964, 0.974 |
0.948, 0.952 |
0.515, 0.626 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6345, 2943, 1968 |
4819, 2774, 1935 |
4189, 2492, 2324 |
|
R
int
|
0.016 |
0.010 |
0.011 |
| (sin θ/λ)max (Å−1) |
0.602 |
0.602 |
0.602 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.048, 0.123, 1.04 |
0.044, 0.129, 1.03 |
0.020, 0.051, 1.11 |
| No. of reflections |
2943 |
2774 |
2492 |
| No. of parameters |
214 |
206 |
160 |
| No. of restraints |
2 |
2 |
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 |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.20, −0.17 |
0.28, −0.15 |
0.37, −0.95 |
