| Crystal data |
| Chemical formula |
Ba(BF4)2(H2O)3
|
|
M
r
|
365.01 |
| Crystal system, space group |
Monoclinic, P21
|
| Temperature (K) |
150 |
|
a, b, c (Å) |
7.0550 (4), 7.1706 (3), 9.4182 (6) |
| β (°) |
109.295 (7) |
|
V (Å3) |
449.68 (5) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
4.53 |
| Crystal size (mm) |
0.36 × 0.27 × 0.07 |
| |
| Data collection |
| Diffractometer |
New Gemini, Dual, Cu at home/near, Atlas |
| Absorption correction |
Analytical (CrysAlis PRO; Rigaku OD, 2023) |
|
T
min, T
max
|
0.075, 0.472 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
2386, 2386, 2212 |
| (sin θ/λ)max (Å−1) |
0.674 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.036, 0.089, 1.07 |
| No. of reflections |
2386 |
| No. of parameters |
120 |
| No. of restraints |
1 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.93, −1.05 |
| Absolute structure |
Classical Flack method preferred over Parsons because s.u. lower |
| Absolute structure parameter |
−0.03 (4) |
