Table 2 Crystallographic data for the complexes analyzed.
From: Synthesis and molecular structure of perhalogenated rhenium-oxo corroles
Sample | Re[Cl8TpCF3PC](O) | Re[Cl8TpCH3PC](O) | Re[Br8TpFPC](O) |
|---|---|---|---|
Chemical formula | C40 H12 Cl8 F9 N4 O Re | C40 H21 Cl8 N4 O Re | C37 H12 Br8 F3 N4 O Re |
Formula mass | 1203.78 | 1041.87 | 1411.38 |
Crystal system | Triclinic | Triclinic | Triclinic |
Crystal size (mm3) | 0.200 × 0.170 × 0.150 | 0.050 × 0.030 × 0.010 | 0.080 × 0.080 × 0.030 |
Space group | P-1 | P-1 | P-1 |
λ (Å) | 0.7288 | 0.7288 | 0.7288 |
a (Å) | 16.0327(12) | 12.5075(5) | 11.7273(4) |
b (Å) | 17.3203(13) | 12.9074(6) | 14.1820(5) |
c (Å) | 17.8739(13) | 13.7640(5) | 14.6880(5) |
α (deg) | 116.0080(10) | 74.8780(10) | 100.8390(10) |
β (deg) | 90.679(2) | 85.9610(10) | 106.6030(10) |
γ (deg) | 102.117(2) | 82.5010(10) | 90.7700(10) |
Z | 2 | 2 | 2 |
V (Å3) | 4330.8(6) | 2125.22(15) | 2293.38(14) |
Temperature (K) | 100(2) | 100(2) | 100(2) |
Density (g/cm3) | 1.998 | 1.765 | 2.269 |
Measured reflections | 108,021 | 59,434 | 151,248 |
Unique reflections | 25,785 | 8713 | 11,449 |
Parameters | 1231 | 567 | 602 |
Restraints | 59 | 9 | 6 |
Rint | 0.0685 | 0.0511 | 0.0405 |
θ range (deg.) | 1.341–31.393 | 1.573–27.142 | 2.027–29.131 |
R1, wR2 all data | 0.0780, 0.1432 | 0.0332, 0.0794 | 0.0259, 0.0526 |
S (GooF) all data | 1.112 | 1.075 | 1.039 |
Max/min res. dens. (e/Å3) | 2.370/ − 2.057 | 2.163/ − 1.534 | 1.714/ − 1.377 |
