metal-organic compounds
The title compound, [CdI2(C12H12N6)]n, is a polymeric 1:1 adduct of cadmium iodide and 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene. The Cd and I atoms lie on special positions of m site symmetry and the complete organic ligand has inversion symmetry. The polymer assumes a zigzag conformation propagating along the c axis. The geometry at Cd is that of a CdI2N2 tetrahedron.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035816/hb6303sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035816/hb6303Isup2.hkl |
CCDC reference: 293906
Computing details top
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Crystal data top
[CdI2(C12H12N6)] | F(000) = 1120 |
Mr = 606.48 | Dx = 2.364 Mg m−3 |
Orthorhombic, Pnma | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2n | Cell parameters from 5062 reflections |
a = 9.3325 (5) Å | θ = 2.4–28.2° |
b = 17.6438 (9) Å | µ = 4.91 mm−1 |
c = 10.3499 (5) Å | T = 295 K |
V = 1704.2 (2) Å3 | Block, colorless |
Z = 4 | 0.42 × 0.27 × 0.17 mm |
Data collection top
Bruker APEX-II CCD diffractometer | 2018 independent reflections |
Radiation source: fine-focus sealed tube | 1923 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
φ and ω scans | θmax = 27.5°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→11 |
Tmin = 0.267, Tmax = 0.434 | k = −22→22 |
14189 measured reflections | l = −13→13 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.017 | All H-atom parameters refined |
wR(F2) = 0.049 | w = 1/[σ2(Fo2) + (0.0249P)2 + 1.8633P] where P = (Fo2 + 2Fc2)/3 |
S = 0.99 | (Δ/σ)max = 0.001 |
2018 reflections | Δρmax = 0.71 e Å−3 |
125 parameters | Δρmin = −0.53 e Å−3 |
6 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0032 (1) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.17040 (3) | 0.2500 | −0.01814 (2) | 0.03902 (9) | |
I1 | −0.06708 (3) | 0.2500 | 0.13639 (2) | 0.04947 (9) | |
I2 | 0.19415 (3) | 0.2500 | −0.27878 (2) | 0.05317 (9) | |
N1 | 0.2923 (2) | 0.3510 (1) | 0.0652 (2) | 0.0399 (4) | |
N2 | 0.4536 (3) | 0.4386 (2) | 0.1238 (2) | 0.0551 (6) | |
N3 | 0.3283 (2) | 0.4485 (1) | 0.1889 (2) | 0.0384 (4) | |
C1 | 0.4257 (3) | 0.3796 (2) | 0.0505 (3) | 0.0538 (7) | |
C2 | 0.2352 (3) | 0.3959 (1) | 0.1540 (2) | 0.0400 (5) | |
C3 | 0.3078 (3) | 0.5114 (2) | 0.2802 (3) | 0.0479 (6) | |
C4 | 0.4078 (2) | 0.5055 (1) | 0.3944 (2) | 0.0360 (4) | |
C5 | 0.5187 (2) | 0.5576 (1) | 0.4102 (2) | 0.0372 (5) | |
C6 | 0.6103 (2) | 0.5516 (1) | 0.5153 (2) | 0.0376 (5) | |
H1 | 0.494 (3) | 0.358 (2) | −0.006 (3) | 0.079 (10)* | |
H2 | 0.141 (2) | 0.392 (2) | 0.188 (3) | 0.052 (8)* | |
H3a | 0.210 (2) | 0.507 (2) | 0.307 (3) | 0.064 (9)* | |
H3b | 0.327 (3) | 0.557 (1) | 0.233 (3) | 0.061 (9)* | |
H5 | 0.533 (3) | 0.597 (1) | 0.350 (2) | 0.040 (7)* | |
H6 | 0.685 (2) | 0.588 (1) | 0.528 (3) | 0.054 (8)* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0570 (2) | 0.0306 (1) | 0.0295 (1) | 0.000 | −0.0052 (1) | 0.000 |
I1 | 0.0655 (2) | 0.0365 (1) | 0.0464 (1) | 0.000 | 0.0101 (1) | 0.000 |
I2 | 0.0751 (2) | 0.0533 (2) | 0.0311 (1) | 0.000 | 0.0022 (1) | 0.000 |
N1 | 0.051 (1) | 0.036 (1) | 0.033 (1) | 0.000 (1) | −0.008 (1) | −0.002 (1) |
N2 | 0.059 (1) | 0.060 (2) | 0.047 (1) | −0.018 (1) | 0.006 (1) | −0.009 (1) |
N3 | 0.046 (1) | 0.036 (1) | 0.034 (1) | 0.001 (1) | −0.010 (1) | −0.004 (1) |
C1 | 0.062 (2) | 0.060 (2) | 0.039 (1) | −0.011 (1) | 0.009 (1) | −0.011 (1) |
C2 | 0.043 (1) | 0.036 (1) | 0.041 (1) | 0.003 (1) | −0.012 (1) | −0.004 (1) |
C3 | 0.057 (2) | 0.035 (1) | 0.052 (2) | 0.009 (1) | −0.020 (1) | −0.013 (1) |
C4 | 0.038 (1) | 0.034 (1) | 0.037 (1) | 0.006 (1) | −0.005 (1) | −0.013 (1) |
C5 | 0.041 (1) | 0.033 (1) | 0.037 (1) | 0.002 (1) | 0.000 (1) | −0.008 (1) |
C6 | 0.033 (1) | 0.034 (1) | 0.046 (1) | −0.002 (1) | −0.002 (1) | −0.012 (1) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.284 (2) | C4—C6ii | 1.385 (3) |
Cd1—N1i | 2.284 (2) | C4—C5 | 1.395 (3) |
Cd1—I1 | 2.7332 (4) | C5—C6 | 1.387 (3) |
Cd1—I2 | 2.7066 (3) | C6—C4ii | 1.385 (3) |
N1—C2 | 1.325 (3) | C1—H1 | 0.95 (1) |
N1—C1 | 1.351 (3) | C2—H2 | 0.95 (1) |
N2—C1 | 1.314 (4) | C3—H3a | 0.96 (1) |
N2—N3 | 1.361 (3) | C3—H3b | 0.96 (1) |
N3—C2 | 1.320 (3) | C5—H5 | 0.95 (1) |
N3—C3 | 1.471 (3) | C6—H6 | 0.95 (1) |
C3—C4 | 1.509 (3) | ||
N1—Cd1—N1i | 102.6 (1) | C6ii—C4—C3 | 120.2 (2) |
N1—Cd1—I1 | 100.54 (5) | C5—C4—C3 | 120.4 (2) |
N1—Cd1—I2 | 109.61 (5) | C6—C5—C4 | 120.0 (2) |
N1i—Cd1—I1 | 100.54 (5) | C5—C6—C4ii | 120.6 (2) |
N1i—Cd1—I2 | 109.61 (5) | N2—C1—H1 | 123 (2) |
I1—Cd1—I2 | 130.51 (1) | N1—C1—H1 | 123 (2) |
C2—N1—C1 | 103.0 (2) | N3—C2—H2 | 124 (2) |
C2—N1—Cd1 | 121.9 (2) | N1—C2—H2 | 126 (2) |
C1—N1—Cd1 | 135.1 (2) | N3—C3—H3A | 105 (2) |
C1—N2—N3 | 102.5 (2) | C4—C3—H3A | 111 (2) |
C2—N3—N2 | 109.9 (2) | N3—C3—H3B | 106 (2) |
C2—N3—C3 | 128.3 (2) | C4—C3—H3B | 110 (2) |
N2—N3—C3 | 121.7 (2) | H3A—C3—H3B | 113 (3) |
N2—C1—N1 | 114.4 (2) | C6—C5—H5 | 119 (2) |
N3—C2—N1 | 110.2 (2) | C4—C5—H5 | 121 (2) |
N3—C3—C4 | 111.79 (19) | C5—C6—H6 | 121 (2) |
C6ii—C4—C5 | 119.4 (2) | C4ii—C6—H6 | 119 (2) |
N1i—Cd1—N1—C2 | −110.5 (2) | N2—N3—C2—N1 | −1.0 (3) |
I2—Cd1—N1—C2 | 133.1 (2) | C3—N3—C2—N1 | 177.3 (2) |
I1—Cd1—N1—C2 | −7.0 (2) | C1—N1—C2—N3 | 0.7 (3) |
N1i—Cd1—N1—C1 | 66.1 (3) | Cd1—N1—C2—N3 | 178.2 (1) |
I2—Cd1—N1—C1 | −50.3 (3) | C2—N3—C3—C4 | 118.0 (3) |
I1—Cd1—N1—C1 | 169.5 (2) | N2—N3—C3—C4 | −63.9 (3) |
C1—N2—N3—C2 | 0.9 (3) | N3—C3—C4—C6ii | −69.1 (3) |
C1—N2—N3—C3 | −177.5 (2) | N3—C3—C4—C5 | 111.2 (3) |
N3—N2—C1—N1 | −0.5 (3) | C6ii—C4—C5—C6 | 0.4 (4) |
C2—N1—C1—N2 | −0.1 (3) | C3—C4—C5—C6 | −179.8 (2) |
Cd1—N1—C1—N2 | −177.1 (2) | C4—C5—C6—C4ii | −0.5 (4) |
Symmetry codes: (i) x, −y+1/2, z; (ii) −x+1, −y+1, −z+1. |