| Crystal data |
| Chemical formula |
[Cu2Fe3(C6H4N)6(C3H6O)](BF4)2C3H6O |
|
M
r
|
1125.02 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
110 |
|
a, b, c () |
7.9947(6), 13.9384(18), 19.923(2) |
| , , () |
72.942(10), 82.968(7), 87.936(8) |
|
V (3) |
2106.4(4) |
|
Z
|
2 |
| Radiation type |
Cu K
|
| (mm1) |
9.92 |
| Crystal size (mm) |
0.4 0.4 0.4 |
| |
| Data collection |
| Diffractometer |
Oxford Gemini CCD |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2006 ▸) |
|
T
min, T
max
|
0.427, 1.000 |
| No. of measured, independent and observed [I > 2(I)] reflections |
18279, 7318, 6793 |
|
R
int
|
0.042 |
| (sin /)max (1) |
0.593 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.041, 0.107, 1.05 |
| No. of reflections |
7318 |
| No. of parameters |
623 |
| No. of restraints |
148 |
| H-atom treatment |
H-atom parameters constrained |
|
max, min (e 3) |
0.59, 0.49 |
