| Crystal data |
| Chemical formula |
LiNa3(SO4)2·6H2O |
LiNa3(SO4)2·6H2O |
LiNa3(SO4)2·6H2O |
LiNa3(SO4)2·6H2O |
LiNa3(SO4)2·6H2O |
|
M
r
|
376.13 |
376.13 |
376.13 |
376.13 |
376.13 |
| Crystal system, space group |
Trigonal, R3c:H
|
Trigonal, R3c:H
|
Trigonal, R3c:H
|
Trigonal, R3c:H
|
Trigonal, R3c:H
|
|
a, c (Å) |
8.3876 (13), 30.048 (7) |
8.4006 (19), 30.111 (9) |
8.426 (2), 30.197 (4) |
8.4337 (17), 30.235 (6) |
8.457 (7), 30.33 (3) |
|
V (Å3) |
1830.7 (7) |
1840.3 (10) |
1856.6 (10) |
1862.4 (8) |
1879 (4) |
|
Z
|
6 |
6 |
6 |
6 |
6 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.62 |
0.61 |
0.61 |
0.61 |
0.60 |
| Crystal size (mm) |
0.3 × 0.15 × 0.1 |
0.3 × 0.15 × 0.1 |
0.3 × 0.15 × 0.1 |
0.3 × 0.15 × 0.1 |
0.3 × 0.15 × 0.1 |
| |
| Data collection |
| Diffractometer |
Stoe IPDS 2 |
Stoe IPDS 2 |
Stoe IPDS 2 |
Stoe IPDS 2 |
Stoe IPDS 2T |
| Absorption correction |
Integration Coppens (1970 ▸) |
Integration Coppens (1970 ▸) |
Integration Coppens (1970 ▸) |
Integration Coppens (1970 ▸) |
Integration Coppens (1970 ▸) |
|
Tmin, Tmax
|
0.924, 0.945 |
0.682, 0.941 |
0.864, 0.938 |
0.773, 0.866 |
0.517, 0.844 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
12154, 1089, 1089 |
4345, 1088, 1087 |
5068, 915, 906 |
8584, 1159, 1141 |
1376, 730, 695 |
|
R
int
|
0.027 |
0.035 |
0.034 |
0.035 |
0.054 |
| (sin θ/λ)max (Å−1) |
0.685 |
0.692 |
0.643 |
0.694 |
0.641 |
| |
| Refinement |
|
R[F2 > 2σ(F
2)], wR(F
2), S
|
0.013, 0.036, 1.14 |
0.021, 0.053, 1.18 |
0.017, 0.043, 1.13 |
0.019, 0.053, 1.28 |
0.038, 0.105, 1.11 |
| No. of reflections |
1089 |
1088 |
915 |
1159 |
730 |
| No. of parameters |
78 |
78 |
78 |
77 |
78 |
| No. of restraints |
5 |
1 |
1 |
1 |
5 |
| H-atom treatment |
All H-atom parameters refined |
All H-atom parameters refined |
All H-atom parameters refined |
All H-atom parameters refined |
All H-atom parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.16, −0.18 |
0.23, −0.33 |
0.14, −0.20 |
0.19, −0.33 |
0.33, −0.47 |
| Absolute structure |
Flack x determined using 539 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Classical Flack method preferred over Parsons because s.u. lower |
Flack x determined using 437 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 551 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Classical Flack method preferred over Parsons because s.u. lower |
| Absolute structure parameter |
0.01 (3) |
−0.08 (10) |
−0.04 (6) |
0.04 (4) |
−0.3 (3) |
