| Crystal data |
| Chemical formula |
C4H9N2O3
+·Cl−·H2O |
C4H9N2O3
−·Br+·H2O |
C4H9N2O3
+·I−·H2O |
|
M
r
|
186.60 |
231.06 |
278.05 |
| Crystal system, space group |
Monoclinic, P21
|
Monoclinic, P21
|
Monoclinic, P21
|
| Temperature (K) |
123 |
123 |
123 |
|
a, b, c (Å) |
5.0922 (1), 10.1450 (2), 8.1950 (2) |
5.2167 (2), 10.2784 (5), 8.3063 (4) |
5.3668 (5), 10.6744 (8), 8.4532 (6) |
| β (°) |
103.834 (2) |
103.606 (5) |
102.772 (8) |
|
V (Å3) |
411.08 (2) |
432.88 (4) |
472.28 (7) |
|
Z
|
2 |
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.44 |
4.72 |
3.37 |
| Crystal size (mm) |
0.45 × 0.30 × 0.25 |
0.5 × 0.3 × 0.12 |
0.6 × 0.35 × 0.15 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur E |
Oxford Diffraction Xcalibur E |
Oxford Diffraction Xcalibur E |
| Absorption correction |
Multi-scan [CrysAlis PRO (Agilent, 2014 ▸), based on expressions derived by Clark & Reid (1995 ▸)] |
Analytical [CrysAlis PRO (Agilent, 2014 ▸), based on expressions derived by Clark & Reid (1995 ▸)] |
Analytical [CrysAlis PRO (Agilent, 2014 ▸), based on expressions derived by Clark & Reid (1995 ▸)] |
|
T
min, T
max
|
0.900, 1.000 |
0.205, 0.487 |
0.286, 0.612 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
4053, 2079, 2032 |
4320, 2232, 2118 |
5854, 2458, 2288 |
|
R
int
|
0.013 |
0.032 |
0.039 |
| (sin θ/λ)max (Å−1) |
0.698 |
0.700 |
0.702 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.022, 0.058, 1.07 |
0.028, 0.062, 1.03 |
0.029, 0.058, 1.02 |
| No. of reflections |
2079 |
2232 |
2458 |
| No. of parameters |
128 |
128 |
117 |
| No. of restraints |
9 |
9 |
7 |
| 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) |
0.26, −0.20 |
0.60, −0.38 |
0.87, −0.65 |
| Absolute structure |
Flack x determined using 897 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 908 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Refined as an inversion twin |
| Absolute structure parameter |
−0.02 (2) |
−0.022 (11) |
−0.07 (4) |
