| Crystal data |
| Chemical formula |
[Ba(C3H2N3O2)2(H2O)2]·H2O |
|
M
r
|
415.54 |
| Crystal system, space group |
Orthorhombic, Pmn21
|
| Temperature (K) |
173 |
|
a, b, c (Å) |
13.6667 (17), 4.4102 (7), 11.2816 (14) |
|
V (Å3) |
679.97 (16) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
2.96 |
| Crystal size (mm) |
0.22 × 0.18 × 0.15 |
| |
| Data collection |
| Diffractometer |
Stoe Image plate diffraction system-2T |
| Absorption correction |
Numerical [X-RED (Stoe & Cie, 2001 ▸) and X-SHAPE (Stoe & Cie, 1999 ▸)] |
|
Tmin, Tmax
|
0.310, 0.399 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
3251, 1696, 1688 |
|
R
int
|
0.016 |
| (sin θ/λ)max (Å−1) |
0.692 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.017, 0.043, 1.15 |
| No. of reflections |
1696 |
| No. of parameters |
119 |
| No. of restraints |
13 |
| H-atom treatment |
All H-atom parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.72, −1.87 |
| Absolute structure |
Flack x determined using 668 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.013 (14) |
