In the title complex,
trans-{2,2′-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ
4O,
N,
N′,
O′}nickel(II)–chloroform (1/1), [Ni(C
20H
20N
2O
2)]·CHCl
3, the Ni atom has a square-planar geometry, slightly tetrahedrally distorted. The Ni—N and Ni—O bonding distances are within the expected ranges for Ni–Schiff base derivatives. The diimine bridge has a
gauche conformation with the cyclohexyl ring almost coplanar with the NiN
2O
2 plane. The complex molecules pack in dimers with an Ni
Ni distance of 3.59 (1) Å and form a three-dimensional structure displaying a herring-bone configuration. Channels are occupied by solvent molecules, which are involved in C—H
O hydrogen bonds with the ligand O atoms.
Supporting information
CCDC reference: 163886
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: MolEN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (McArdle, 1995); software used to prepare material for publication: SHELXL97.
Crystal data top
[Ni(C20H20N2O2)]·CHCl3 | F(000) = 1024 |
Mr = 498.46 | Dx = 1.517 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
a = 13.249 (4) Å | Cell parameters from 25 reflections |
b = 10.086 (9) Å | θ = 12–14° |
c = 16.695 (5) Å | µ = 1.28 mm−1 |
β = 101.99 (2)° | T = 293 K |
V = 2182 (2) Å3 | Parallelipedic, orange |
Z = 4 | 0.2 × 0.04 × 0.03 mm |
Data collection top
MACH3-Enraf-Nonius diffractometer | Rint = 0.033 |
Radiation source: fine-focus sealed tube | θmax = 25.0°, θmin = 1.8° |
Graphite monochromator | h = −15→15 |
ω–2θ scans | k = −1→11 |
8599 measured reflections | l = −19→19 |
3839 independent reflections | 3 standard reflections every 240 reflections |
3068 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.156 | All H-atom parameters refined |
S = 1.06 | w = 1/[σ2(Fo2) + (0.079P)2 + 3.473P] where P = (Fo2 + 2Fc2)/3 |
3839 reflections | (Δ/σ)max = 0.041 |
346 parameters | Δρmax = 0.91 e Å−3 |
0 restraints | Δρmin = −0.78 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ni1 | 0.57840 (4) | 0.87221 (5) | 0.05649 (3) | 0.0389 (2) | |
N1 | 0.4614 (3) | 0.7736 (3) | 0.05709 (19) | 0.0431 (7) | |
N2 | 0.5366 (2) | 0.9797 (3) | 0.13323 (18) | 0.0421 (7) | |
O1 | 0.6195 (2) | 0.7726 (3) | −0.02338 (17) | 0.0492 (7) | |
O2 | 0.6996 (2) | 0.9622 (3) | 0.05751 (17) | 0.0540 (7) | |
C1 | 0.4245 (3) | 0.6807 (4) | 0.0069 (2) | 0.0458 (9) | |
H1 | 0.369 (4) | 0.636 (5) | 0.011 (3) | 0.059 (14)* | |
C11 | 0.4675 (3) | 0.6372 (4) | −0.0603 (2) | 0.0424 (8) | |
C12 | 0.4131 (3) | 0.5442 (4) | −0.1153 (3) | 0.0510 (10) | |
H12 | 0.360 (3) | 0.508 (4) | −0.103 (2) | 0.040 (11)* | |
C13 | 0.4488 (4) | 0.5017 (5) | −0.1821 (3) | 0.0595 (11) | |
H13 | 0.406 (4) | 0.441 (5) | −0.222 (3) | 0.065 (14)* | |
C14 | 0.5428 (4) | 0.5498 (5) | −0.1934 (3) | 0.0589 (12) | |
H14 | 0.567 (4) | 0.518 (5) | −0.233 (3) | 0.062 (14)* | |
C15 | 0.5992 (4) | 0.6379 (4) | −0.1405 (3) | 0.0529 (10) | |
H15 | 0.667 (4) | 0.672 (5) | −0.148 (3) | 0.062 (13)* | |
C16 | 0.5628 (3) | 0.6851 (4) | −0.0717 (2) | 0.0432 (9) | |
C2 | 0.5881 (3) | 1.0763 (4) | 0.1726 (2) | 0.0451 (9) | |
H2 | 0.564 (4) | 1.124 (4) | 0.215 (3) | 0.056 (13)* | |
C21 | 0.6878 (3) | 1.1195 (4) | 0.1629 (2) | 0.0454 (9) | |
C22 | 0.7334 (4) | 1.2289 (4) | 0.2090 (3) | 0.0569 (11) | |
H22 | 0.709 (4) | 1.259 (5) | 0.245 (3) | 0.058 (15)* | |
C23 | 0.8222 (4) | 1.2840 (5) | 0.1970 (3) | 0.0664 (13) | |
H23 | 0.844 (4) | 1.361 (6) | 0.234 (3) | 0.082 (17)* | |
C24 | 0.8692 (4) | 1.2292 (5) | 0.1380 (3) | 0.0642 (13) | |
H24 | 0.924 (4) | 1.271 (6) | 0.132 (3) | 0.072 (16)* | |
C25 | 0.8291 (4) | 1.1215 (5) | 0.0929 (3) | 0.0601 (12) | |
H25 | 0.861 (4) | 1.091 (5) | 0.051 (3) | 0.064 (14)* | |
C26 | 0.7364 (3) | 1.0638 (4) | 0.1036 (2) | 0.0468 (9) | |
C3 | 0.4168 (3) | 0.8033 (4) | 0.1298 (3) | 0.0502 (10) | |
H3 | 0.468 (3) | 0.755 (4) | 0.185 (2) | 0.044 (10)* | |
C8 | 0.4302 (3) | 0.9519 (4) | 0.1424 (3) | 0.0508 (10) | |
H8 | 0.381 (3) | 0.987 (4) | 0.095 (2) | 0.043 (10)* | |
C4 | 0.3058 (4) | 0.7627 (6) | 0.1256 (3) | 0.0589 (11) | |
H41 | 0.265 (3) | 0.803 (5) | 0.078 (3) | 0.054 (12)* | |
H42 | 0.302 (5) | 0.676 (7) | 0.115 (4) | 0.10 (2)* | |
C5 | 0.2749 (5) | 0.8063 (6) | 0.2053 (4) | 0.0742 (15) | |
H51 | 0.200 (6) | 0.802 (8) | 0.189 (4) | 0.11 (2)* | |
H52 | 0.327 (4) | 0.765 (6) | 0.257 (3) | 0.078 (16)* | |
C6 | 0.2909 (5) | 0.9516 (6) | 0.2213 (4) | 0.0769 (16) | |
H61 | 0.236 (4) | 0.988 (6) | 0.164 (3) | 0.084 (17)* | |
H62 | 0.273 (5) | 0.970 (7) | 0.270 (4) | 0.10 (2)* | |
C7 | 0.4012 (4) | 0.9954 (5) | 0.2214 (3) | 0.0593 (12) | |
H71 | 0.451 (4) | 0.962 (5) | 0.268 (3) | 0.063 (14)* | |
H72 | 0.404 (5) | 1.096 (6) | 0.230 (4) | 0.090 (18)* | |
C10 | 0.8602 (5) | 0.7330 (8) | 0.0288 (4) | 0.0878 (18) | |
H10 | 0.798 (6) | 0.773 (7) | 0.031 (4) | 0.12 (2)* | |
Cl1 | 0.8514 (3) | 0.5647 (3) | 0.0248 (4) | 0.250 (2) | |
Cl2 | 0.9452 (2) | 0.7825 (3) | 0.11647 (16) | 0.1579 (10) | |
Cl3 | 0.8951 (2) | 0.8007 (5) | −0.05408 (15) | 0.2001 (17) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni1 | 0.0433 (3) | 0.0387 (3) | 0.0369 (3) | −0.0015 (2) | 0.0129 (2) | −0.00137 (19) |
N1 | 0.0489 (17) | 0.0429 (18) | 0.0399 (16) | −0.0025 (15) | 0.0151 (14) | 0.0008 (14) |
N2 | 0.0477 (17) | 0.0401 (17) | 0.0408 (16) | 0.0033 (14) | 0.0144 (13) | 0.0025 (14) |
O1 | 0.0490 (15) | 0.0517 (16) | 0.0502 (15) | −0.0065 (13) | 0.0181 (12) | −0.0132 (13) |
O2 | 0.0541 (16) | 0.0584 (18) | 0.0524 (16) | −0.0148 (14) | 0.0178 (13) | −0.0155 (14) |
C1 | 0.044 (2) | 0.044 (2) | 0.050 (2) | −0.0030 (18) | 0.0109 (17) | 0.0030 (18) |
C11 | 0.047 (2) | 0.037 (2) | 0.0408 (19) | 0.0029 (16) | 0.0040 (16) | 0.0036 (16) |
C12 | 0.049 (2) | 0.044 (2) | 0.056 (2) | 0.0013 (19) | 0.0033 (19) | 0.0004 (19) |
C13 | 0.071 (3) | 0.048 (2) | 0.054 (2) | 0.005 (2) | 0.000 (2) | −0.012 (2) |
C14 | 0.077 (3) | 0.052 (3) | 0.048 (2) | 0.009 (2) | 0.015 (2) | −0.011 (2) |
C15 | 0.060 (3) | 0.052 (2) | 0.049 (2) | 0.003 (2) | 0.018 (2) | −0.0066 (19) |
C16 | 0.054 (2) | 0.0362 (19) | 0.0401 (19) | 0.0065 (17) | 0.0109 (16) | −0.0001 (16) |
C2 | 0.056 (2) | 0.037 (2) | 0.042 (2) | 0.0079 (18) | 0.0094 (17) | 0.0006 (17) |
C21 | 0.054 (2) | 0.035 (2) | 0.043 (2) | 0.0061 (17) | 0.0003 (17) | 0.0022 (16) |
C22 | 0.061 (3) | 0.041 (2) | 0.063 (3) | 0.009 (2) | 0.000 (2) | −0.006 (2) |
C23 | 0.066 (3) | 0.045 (3) | 0.078 (3) | −0.003 (2) | −0.009 (3) | −0.009 (2) |
C24 | 0.056 (3) | 0.058 (3) | 0.073 (3) | −0.016 (2) | −0.001 (2) | 0.002 (2) |
C25 | 0.059 (3) | 0.065 (3) | 0.057 (3) | −0.014 (2) | 0.012 (2) | −0.002 (2) |
C26 | 0.051 (2) | 0.042 (2) | 0.044 (2) | −0.0019 (18) | 0.0026 (17) | 0.0004 (17) |
C3 | 0.056 (2) | 0.050 (2) | 0.049 (2) | −0.0016 (19) | 0.0222 (19) | −0.0014 (19) |
C8 | 0.053 (2) | 0.051 (2) | 0.053 (2) | 0.0043 (19) | 0.021 (2) | 0.0013 (19) |
C4 | 0.057 (3) | 0.066 (3) | 0.060 (3) | −0.005 (2) | 0.026 (2) | 0.000 (2) |
C5 | 0.077 (4) | 0.079 (4) | 0.081 (4) | −0.008 (3) | 0.048 (3) | −0.003 (3) |
C6 | 0.081 (4) | 0.079 (4) | 0.086 (4) | 0.003 (3) | 0.053 (3) | −0.005 (3) |
C7 | 0.073 (3) | 0.054 (3) | 0.060 (3) | 0.004 (2) | 0.034 (2) | −0.002 (2) |
C10 | 0.063 (3) | 0.107 (5) | 0.096 (4) | 0.011 (3) | 0.020 (3) | 0.002 (4) |
Cl1 | 0.131 (2) | 0.1056 (19) | 0.477 (7) | 0.0126 (17) | −0.020 (3) | −0.024 (3) |
Cl2 | 0.162 (2) | 0.166 (2) | 0.1197 (17) | 0.0118 (19) | −0.0312 (15) | 0.0024 (16) |
Cl3 | 0.147 (2) | 0.362 (5) | 0.1091 (17) | 0.037 (3) | 0.0689 (16) | 0.049 (2) |
Geometric parameters (Å, º) top
Ni1—O1 | 1.840 (3) | C22—H22 | 0.80 (5) |
Ni1—O2 | 1.842 (3) | C23—C24 | 1.385 (8) |
Ni1—N1 | 1.844 (3) | C23—H23 | 1.00 (6) |
Ni1—N2 | 1.849 (3) | C24—C25 | 1.364 (7) |
N1—C1 | 1.284 (5) | C24—H24 | 0.87 (6) |
N1—C3 | 1.487 (5) | C25—C26 | 1.404 (6) |
N2—C2 | 1.289 (5) | C25—H25 | 0.95 (5) |
N2—C8 | 1.475 (5) | C3—C4 | 1.514 (6) |
O1—C16 | 1.320 (5) | C3—C8 | 1.518 (6) |
O2—C26 | 1.312 (5) | C3—H3 | 1.14 (4) |
C1—C11 | 1.429 (6) | C8—C7 | 1.513 (6) |
C1—H1 | 0.88 (5) | C8—H8 | 0.98 (4) |
C11—C16 | 1.401 (6) | C4—C5 | 1.536 (7) |
C11—C12 | 1.402 (6) | C4—H41 | 0.96 (5) |
C12—C13 | 1.368 (7) | C4—H42 | 0.89 (7) |
C12—H12 | 0.85 (4) | C5—C6 | 1.497 (9) |
C13—C14 | 1.386 (7) | C5—H51 | 0.97 (7) |
C13—H13 | 0.99 (5) | C5—H52 | 1.07 (6) |
C14—C15 | 1.361 (7) | C6—C7 | 1.526 (7) |
C14—H14 | 0.86 (5) | C6—H61 | 1.14 (6) |
C15—C16 | 1.417 (5) | C6—H62 | 0.92 (6) |
C15—H15 | 0.99 (5) | C7—H71 | 0.97 (5) |
C2—C21 | 1.432 (6) | C7—H72 | 1.03 (6) |
C2—H2 | 0.97 (5) | C10—Cl3 | 1.690 (7) |
C21—C26 | 1.405 (6) | C10—Cl1 | 1.702 (8) |
C21—C22 | 1.408 (6) | C10—Cl2 | 1.725 (7) |
C22—C23 | 1.354 (7) | C10—H10 | 0.92 (7) |
| | | |
O1—Ni1—O2 | 83.53 (13) | C23—C24—H24 | 114 (4) |
O1—Ni1—N1 | 94.87 (13) | C24—C25—C26 | 120.7 (5) |
O2—Ni1—N1 | 176.78 (14) | C24—C25—H25 | 119 (3) |
O1—Ni1—N2 | 177.09 (13) | C26—C25—H25 | 120 (3) |
O2—Ni1—N2 | 95.21 (14) | O2—C26—C25 | 118.5 (4) |
N1—Ni1—N2 | 86.52 (14) | O2—C26—C21 | 123.8 (4) |
C1—N1—C3 | 121.2 (3) | C25—C26—C21 | 117.7 (4) |
C1—N1—Ni1 | 126.6 (3) | N1—C3—C4 | 117.1 (4) |
C3—N1—Ni1 | 111.9 (3) | N1—C3—C8 | 104.9 (3) |
C2—N2—C8 | 120.5 (3) | C4—C3—C8 | 111.0 (4) |
C2—N2—Ni1 | 126.4 (3) | N1—C3—H3 | 108 (2) |
C8—N2—Ni1 | 113.0 (3) | C4—C3—H3 | 109 (2) |
C16—O1—Ni1 | 126.3 (2) | C8—C3—H3 | 106 (2) |
C26—O2—Ni1 | 127.4 (3) | N2—C8—C7 | 117.1 (4) |
N1—C1—C11 | 125.2 (4) | N2—C8—C3 | 105.1 (3) |
N1—C1—H1 | 122 (3) | C7—C8—C3 | 111.3 (4) |
C11—C1—H1 | 112 (3) | N2—C8—H8 | 110 (2) |
C16—C11—C12 | 119.8 (4) | C7—C8—H8 | 110 (2) |
C16—C11—C1 | 121.2 (4) | C3—C8—H8 | 102 (3) |
C12—C11—C1 | 119.0 (4) | C3—C4—C5 | 108.3 (4) |
C13—C12—C11 | 121.7 (5) | C3—C4—H41 | 108 (3) |
C13—C12—H12 | 120 (3) | C5—C4—H41 | 113 (3) |
C11—C12—H12 | 118 (3) | C3—C4—H42 | 106 (4) |
C12—C13—C14 | 118.3 (4) | C5—C4—H42 | 116 (4) |
C12—C13—H13 | 120 (3) | H41—C4—H42 | 105 (5) |
C14—C13—H13 | 122 (3) | C6—C5—C4 | 112.4 (5) |
C15—C14—C13 | 121.9 (4) | C6—C5—H51 | 101 (5) |
C15—C14—H14 | 120 (3) | C4—C5—H51 | 101 (4) |
C13—C14—H14 | 118 (3) | C6—C5—H52 | 101 (3) |
C14—C15—C16 | 120.8 (4) | C4—C5—H52 | 110 (3) |
C14—C15—H15 | 122 (3) | H51—C5—H52 | 131 (5) |
C16—C15—H15 | 117 (3) | C5—C6—C7 | 112.6 (5) |
O1—C16—C11 | 124.2 (3) | C5—C6—H61 | 97 (3) |
O1—C16—C15 | 118.3 (4) | C7—C6—H61 | 110 (3) |
C11—C16—C15 | 117.5 (4) | C5—C6—H62 | 108 (4) |
N2—C2—C21 | 125.1 (4) | C7—C6—H62 | 111 (4) |
N2—C2—H2 | 122 (3) | H61—C6—H62 | 117 (5) |
C21—C2—H2 | 112 (3) | C8—C7—C6 | 109.4 (4) |
C26—C21—C22 | 119.5 (4) | C8—C7—H71 | 111 (3) |
C26—C21—C2 | 121.8 (4) | C6—C7—H71 | 113 (3) |
C22—C21—C2 | 118.5 (4) | C8—C7—H72 | 114 (3) |
C23—C22—C21 | 121.9 (5) | C6—C7—H72 | 107 (3) |
C23—C22—H22 | 117 (4) | H71—C7—H72 | 103 (5) |
C21—C22—H22 | 121 (4) | Cl3—C10—Cl1 | 113.6 (5) |
C22—C23—C24 | 118.3 (5) | Cl3—C10—Cl2 | 109.7 (4) |
C22—C23—H23 | 112 (3) | Cl1—C10—Cl2 | 110.4 (4) |
C24—C23—H23 | 130 (3) | Cl3—C10—H10 | 105 (5) |
C25—C24—C23 | 121.9 (5) | Cl1—C10—H10 | 113 (5) |
C25—C24—H24 | 124 (4) | Cl2—C10—H10 | 105 (5) |
| | | |
O1—Ni1—N1—C1 | −7.8 (4) | Ni1—N2—C2—C21 | 0.9 (6) |
O2—Ni1—N1—C1 | −68 (2) | N2—C2—C21—C26 | 4.5 (6) |
N2—Ni1—N1—C1 | 169.7 (4) | N2—C2—C21—C22 | 178.5 (4) |
O1—Ni1—N1—C3 | 166.2 (3) | C26—C21—C22—C23 | 1.2 (6) |
O2—Ni1—N1—C3 | 106 (2) | C2—C21—C22—C23 | −173.0 (4) |
N2—Ni1—N1—C3 | −16.4 (3) | C21—C22—C23—C24 | −0.6 (7) |
O1—Ni1—N2—C2 | −68 (3) | C22—C23—C24—C25 | −0.8 (8) |
O2—Ni1—N2—C2 | −3.8 (3) | C23—C24—C25—C26 | 1.6 (8) |
N1—Ni1—N2—C2 | 173.4 (3) | Ni1—O2—C26—C25 | −177.9 (3) |
O1—Ni1—N2—C8 | 107 (3) | Ni1—O2—C26—C21 | 1.6 (6) |
O2—Ni1—N2—C8 | 171.6 (3) | C24—C25—C26—O2 | 178.4 (4) |
N1—Ni1—N2—C8 | −11.2 (3) | C24—C25—C26—C21 | −1.0 (7) |
O2—Ni1—O1—C16 | −169.0 (3) | C22—C21—C26—O2 | −179.7 (4) |
N1—Ni1—O1—C16 | 13.8 (3) | C2—C21—C26—O2 | −5.8 (6) |
N2—Ni1—O1—C16 | −105 (3) | C22—C21—C26—C25 | −0.3 (6) |
O1—Ni1—O2—C26 | −180.0 (4) | C2—C21—C26—C25 | 173.6 (4) |
N1—Ni1—O2—C26 | −120 (2) | C1—N1—C3—C4 | −23.7 (6) |
N2—Ni1—O2—C26 | 2.6 (4) | Ni1—N1—C3—C4 | 162.0 (4) |
C3—N1—C1—C11 | −174.2 (4) | C1—N1—C3—C8 | −147.2 (4) |
Ni1—N1—C1—C11 | −0.8 (6) | Ni1—N1—C3—C8 | 38.5 (4) |
N1—C1—C11—C16 | 7.0 (6) | C2—N2—C8—C7 | −25.7 (6) |
N1—C1—C11—C12 | −173.4 (4) | Ni1—N2—C8—C7 | 158.6 (3) |
C16—C11—C12—C13 | −2.4 (6) | C2—N2—C8—C3 | −149.8 (4) |
C1—C11—C12—C13 | 178.0 (4) | Ni1—N2—C8—C3 | 34.5 (4) |
C11—C12—C13—C14 | 2.0 (7) | N1—C3—C8—N2 | −44.7 (4) |
C12—C13—C14—C15 | −0.5 (7) | C4—C3—C8—N2 | −172.0 (3) |
C13—C14—C15—C16 | −0.6 (7) | N1—C3—C8—C7 | −172.4 (4) |
Ni1—O1—C16—C11 | −11.7 (5) | C4—C3—C8—C7 | 60.2 (5) |
Ni1—O1—C16—C15 | 167.1 (3) | N1—C3—C4—C5 | −178.3 (4) |
C12—C11—C16—O1 | 180.0 (4) | C8—C3—C4—C5 | −58.0 (6) |
C1—C11—C16—O1 | −0.5 (6) | C3—C4—C5—C6 | 55.8 (7) |
C12—C11—C16—C15 | 1.2 (6) | C4—C5—C6—C7 | −54.9 (8) |
C1—C11—C16—C15 | −179.3 (4) | N2—C8—C7—C6 | −177.0 (4) |
C14—C15—C16—O1 | −178.6 (4) | C3—C8—C7—C6 | −56.0 (6) |
C14—C15—C16—C11 | 0.3 (6) | C5—C6—C7—C8 | 53.8 (7) |
C8—N2—C2—C21 | −174.2 (4) | | |
Comparison of geometric parameters for similar Schiff base
Ni complexes (Å, °) top | Title compound | [Ni(-)chxn(sal)2] | | [Ni(-)chxn(hapi)2] | Ni[α,α'-Mesalhd)] |
D1 | 0.044 (2) | ±0.08 | | ±0.0039 | ±0.076 |
D2 | 0.002 (2) | 0.06 | | -0.029 | 0.018 |
A1 | 6.1 (2) | 8.9 (3)/10.3 (2) | | 43.5 (1) | 49.9 |
A2 | 9.9 (2) | 4.0 (2)/7.3 (2) | | 24.9 (2) | 21.3 |
A3 | 4.0 (2) | 4.9 (3)/4.7 (2) | | 19.0 (2) | 28.7 |
A4 | -44.7 (4) | -46.3 (6)/-46.1 (6) | | -39.0 (5) | 41.8(1.4) |
Notes: D1 = maximum deviation from plane N2O2;
D2 = deviation of Ni atom from least-squares plane N2O2;
A1 = dihedral angle between the two chelating rings;
A2 = angle between the N2O2 plane and the N1···O1 plane;
A3 = angle between the N2O2 plane and the N2···O2 plane;
A4 = N-C-C-N torsion angle. |