| Crystal data |
| Chemical formula |
[ZnCl2(C9H7NO)2] |
[ZnBr2(C9H7NO)2] |
[ZnI2(C9H7NO)2] |
|
M
r
|
426.58 |
515.50 |
609.48 |
| Crystal system, space group |
Monoclinic, P21
|
Monoclinic, P21/c
|
Monoclinic, P21/c
|
| Temperature (K) |
298 |
298 |
297 |
|
a, b, c (Å) |
8.5167 (4), 7.8697 (4), 13.1617 (7) |
16.3922 (11), 7.3527 (6), 15.5809 (10) |
16.7231 (7), 7.6155 (4), 15.8689 (7) |
| β (°) |
94.890 (5) |
97.113 (6) |
97.192 (4) |
|
V (Å3) |
878.94 (8) |
1863.5 (2) |
2005.08 (16) |
|
Z
|
2 |
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
1.72 |
5.62 |
4.32 |
| Crystal size (mm) |
0.1 × 0.1 × 0.03 |
0.15 × 0.08 × 0.03 |
0.3 × 0.3 × 0.3 |
| |
| Data collection |
| Diffractometer |
Rigaku XtaLAB mini |
XtaLAB Mini (ROW) |
Rigaku XtaLAB mini |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2019 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2019 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2019 ▸) |
|
T
min, T
max
|
0.968, 1.000 |
0.833, 1.000 |
0.896, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
5308, 3169, 2456 |
7207, 3415, 2095 |
11510, 3668, 2748 |
|
R
int
|
0.036 |
0.043 |
0.032 |
| (sin θ/λ)max (Å−1) |
0.602 |
0.602 |
0.602 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.044, 0.077, 1.03 |
0.042, 0.090, 1.02 |
0.035, 0.085, 1.07 |
| No. of reflections |
3169 |
3415 |
3668 |
| No. of parameters |
226 |
226 |
227 |
| No. of restraints |
1 |
0 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.42, −0.35 |
0.55, −0.35 |
0.80, −0.81 |
| Absolute structure |
Flack x determined using 810 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸). |
– |
– |
| Absolute structure parameter |
−0.006 (15) |
– |
– |
