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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035816/hb6303sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035816/hb6303Isup2.hkl
Contains datablock I

CCDC reference: 293906

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.017
  • wR factor = 0.049
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.267 0.434 Tmin and Tmax expected: 0.217 0.434 RR = 1.230 Please check that your absorption correction is appropriate. PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.20 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 6 PLAT731_ALERT_1_C Bond Calc 0.95(3), Rep 0.950(10) ...... 3.00 su-Rat C1 -H1 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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.

catena-Poly[[diiodocadmium(II)]-µ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene- κN4:N4'] top
Crystal data top
[CdI2(C12H12N6)]F(000) = 1120
Mr = 606.48Dx = 2.364 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 5062 reflections
a = 9.3325 (5) Åθ = 2.4–28.2°
b = 17.6438 (9) ŵ = 4.91 mm1
c = 10.3499 (5) ÅT = 295 K
V = 1704.2 (2) Å3Block, colorless
Z = 40.42 × 0.27 × 0.17 mm
Data collection top
Bruker APEX-II CCD
diffractometer
2018 independent reflections
Radiation source: fine-focus sealed tube1923 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
φ and ω scansθmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1211
Tmin = 0.267, Tmax = 0.434k = 2222
14189 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.017All 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 reflectionsΔρmax = 0.71 e Å3
125 parametersΔρmin = 0.53 e Å3
6 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0032 (1)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.17040 (3)0.25000.01814 (2)0.03902 (9)
I10.06708 (3)0.25000.13639 (2)0.04947 (9)
I20.19415 (3)0.25000.27878 (2)0.05317 (9)
N10.2923 (2)0.3510 (1)0.0652 (2)0.0399 (4)
N20.4536 (3)0.4386 (2)0.1238 (2)0.0551 (6)
N30.3283 (2)0.4485 (1)0.1889 (2)0.0384 (4)
C10.4257 (3)0.3796 (2)0.0505 (3)0.0538 (7)
C20.2352 (3)0.3959 (1)0.1540 (2)0.0400 (5)
C30.3078 (3)0.5114 (2)0.2802 (3)0.0479 (6)
C40.4078 (2)0.5055 (1)0.3944 (2)0.0360 (4)
C50.5187 (2)0.5576 (1)0.4102 (2)0.0372 (5)
C60.6103 (2)0.5516 (1)0.5153 (2)0.0376 (5)
H10.494 (3)0.358 (2)0.006 (3)0.079 (10)*
H20.141 (2)0.392 (2)0.188 (3)0.052 (8)*
H3a0.210 (2)0.507 (2)0.307 (3)0.064 (9)*
H3b0.327 (3)0.557 (1)0.233 (3)0.061 (9)*
H50.533 (3)0.597 (1)0.350 (2)0.040 (7)*
H60.685 (2)0.588 (1)0.528 (3)0.054 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0570 (2)0.0306 (1)0.0295 (1)0.0000.0052 (1)0.000
I10.0655 (2)0.0365 (1)0.0464 (1)0.0000.0101 (1)0.000
I20.0751 (2)0.0533 (2)0.0311 (1)0.0000.0022 (1)0.000
N10.051 (1)0.036 (1)0.033 (1)0.000 (1)0.008 (1)0.002 (1)
N20.059 (1)0.060 (2)0.047 (1)0.018 (1)0.006 (1)0.009 (1)
N30.046 (1)0.036 (1)0.034 (1)0.001 (1)0.010 (1)0.004 (1)
C10.062 (2)0.060 (2)0.039 (1)0.011 (1)0.009 (1)0.011 (1)
C20.043 (1)0.036 (1)0.041 (1)0.003 (1)0.012 (1)0.004 (1)
C30.057 (2)0.035 (1)0.052 (2)0.009 (1)0.020 (1)0.013 (1)
C40.038 (1)0.034 (1)0.037 (1)0.006 (1)0.005 (1)0.013 (1)
C50.041 (1)0.033 (1)0.037 (1)0.002 (1)0.000 (1)0.008 (1)
C60.033 (1)0.034 (1)0.046 (1)0.002 (1)0.002 (1)0.012 (1)
Geometric parameters (Å, º) top
Cd1—N12.284 (2)C4—C6ii1.385 (3)
Cd1—N1i2.284 (2)C4—C51.395 (3)
Cd1—I12.7332 (4)C5—C61.387 (3)
Cd1—I22.7066 (3)C6—C4ii1.385 (3)
N1—C21.325 (3)C1—H10.95 (1)
N1—C11.351 (3)C2—H20.95 (1)
N2—C11.314 (4)C3—H3a0.96 (1)
N2—N31.361 (3)C3—H3b0.96 (1)
N3—C21.320 (3)C5—H50.95 (1)
N3—C31.471 (3)C6—H60.95 (1)
C3—C41.509 (3)
N1—Cd1—N1i102.6 (1)C6ii—C4—C3120.2 (2)
N1—Cd1—I1100.54 (5)C5—C4—C3120.4 (2)
N1—Cd1—I2109.61 (5)C6—C5—C4120.0 (2)
N1i—Cd1—I1100.54 (5)C5—C6—C4ii120.6 (2)
N1i—Cd1—I2109.61 (5)N2—C1—H1123 (2)
I1—Cd1—I2130.51 (1)N1—C1—H1123 (2)
C2—N1—C1103.0 (2)N3—C2—H2124 (2)
C2—N1—Cd1121.9 (2)N1—C2—H2126 (2)
C1—N1—Cd1135.1 (2)N3—C3—H3A105 (2)
C1—N2—N3102.5 (2)C4—C3—H3A111 (2)
C2—N3—N2109.9 (2)N3—C3—H3B106 (2)
C2—N3—C3128.3 (2)C4—C3—H3B110 (2)
N2—N3—C3121.7 (2)H3A—C3—H3B113 (3)
N2—C1—N1114.4 (2)C6—C5—H5119 (2)
N3—C2—N1110.2 (2)C4—C5—H5121 (2)
N3—C3—C4111.79 (19)C5—C6—H6121 (2)
C6ii—C4—C5119.4 (2)C4ii—C6—H6119 (2)
N1i—Cd1—N1—C2110.5 (2)N2—N3—C2—N11.0 (3)
I2—Cd1—N1—C2133.1 (2)C3—N3—C2—N1177.3 (2)
I1—Cd1—N1—C27.0 (2)C1—N1—C2—N30.7 (3)
N1i—Cd1—N1—C166.1 (3)Cd1—N1—C2—N3178.2 (1)
I2—Cd1—N1—C150.3 (3)C2—N3—C3—C4118.0 (3)
I1—Cd1—N1—C1169.5 (2)N2—N3—C3—C463.9 (3)
C1—N2—N3—C20.9 (3)N3—C3—C4—C6ii69.1 (3)
C1—N2—N3—C3177.5 (2)N3—C3—C4—C5111.2 (3)
N3—N2—C1—N10.5 (3)C6ii—C4—C5—C60.4 (4)
C2—N1—C1—N20.1 (3)C3—C4—C5—C6179.8 (2)
Cd1—N1—C1—N2177.1 (2)C4—C5—C6—C4ii0.5 (4)
Symmetry codes: (i) x, y+1/2, z; (ii) x+1, y+1, z+1.
 

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