| Crystal data |
| Chemical formula |
C41H35N3
|
[Ni(C41H33N3)(CO)] |
[Ni(C41H33N3)(NH3)] |
[Ni(C41H33N3)(C2H3N)] |
|
M
r
|
569.72 |
654.42 |
643.45 |
753.64 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, P121/m1 |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
100 |
100 |
100 |
100 |
|
a, b, c (Å) |
14.8940 (15), 35.155 (4), 5.9513 (6) |
6.6482 (4), 27.1709 (18), 9.1322 (6) |
15.9773 (6), 14.9441 (5), 14.3238 (5) |
11.2735 (16), 14.1802 (19), 14.688 (2) |
| α, β, γ (°) |
90, 100.987 (2), 90 |
90, 101.0700 (12), 90 |
90, 107.8140 (8), 90 |
67.162 (2), 68.881 (2), 80.665 (2) |
|
V (Å3) |
3059.0 (5) |
1618.92 (18) |
3256.1 (2) |
2018.0 (5) |
|
Z
|
4 |
2 |
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.07 |
0.64 |
0.63 |
0.52 |
| Crystal size (mm) |
0.28 × 0.18 × 0.12 |
0.36 × 0.27 × 0.05 |
0.46 × 0.41 × 0.14 |
0.20 × 0.12 × 0.09 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Quest with a Photon 100 CMOS detector |
Bruker D8 Quest with a Photon 100 CMOS detector |
Bruker D8 Quest with a Photon 100 CMOS detector |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2016 ▸) |
Multi-scan (SADABS; Bruker, 2016 ▸) |
Multi-scan (SADABS; Bruker, 2016 ▸) |
Multi-scan (SADABS; Bruker, 2016 ▸) |
|
T
min, T
max
|
0.341, 0.431 |
0.859, 1.000 |
0.858, 0.967 |
0.686, 0.899 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
31843, 7596, 5005 |
18888, 4080, 3280 |
48278, 9931, 8502 |
21869, 9994, 7327 |
|
R
int
|
0.076 |
0.057 |
0.026 |
0.058 |
| (sin θ/λ)max (Å−1) |
0.669 |
0.667 |
0.714 |
0.667 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.076, 0.182, 1.06 |
0.050, 0.119, 1.07 |
0.036, 0.098, 1.05 |
0.068, 0.193, 1.00 |
| No. of reflections |
7596 |
4080 |
9931 |
9994 |
| No. of parameters |
409 |
222 |
431 |
551 |
| No. of restraints |
0 |
0 |
0 |
178 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.40, −0.25 |
0.67, −0.33 |
0.51, −0.26 |
1.75, −0.93 |
