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In the title compound, [CdI2(C12H8N2)]n, the CdII ion is six-coordinate and has a distorted octa­hedral geometry. All the I atoms act as bridging ligands. Adjacent Cd coordination polyhedra share I...I edges, thus giving rise to a polymeric chain along the c axis. The CdII ion and the phenanthroline ligand are positioned on a twofold axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040360/ci2181sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040360/ci2181Isup2.hkl
Contains datablock I

CCDC reference: 627454

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.032
  • wR factor = 0.080
  • Data-to-parameter ratio = 19.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.72 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.23 Ratio
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXL97.

catena-Poly[di-µ2-iodo-(1,10-phenanthroline-κ2N,N')cadmium(II)] top
Crystal data top
[CdI2(C12H8N2)]F(000) = 992
Mr = 546.41Dx = 2.639 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 6735 reflections
a = 16.6827 (5) Åθ = 3.3–27.5°
b = 11.1198 (6) ŵ = 6.06 mm1
c = 7.7254 (5) ÅT = 293 K
β = 106.333 (3)°Prism, grey
V = 1375.29 (12) Å30.26 × 0.12 × 0.11 mm
Z = 4
Data collection top
Siemens SMART CCD area-detector
diffractometer
1574 independent reflections
Radiation source: fine-focus sealed tube1440 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.082
φ and ω scansθmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2121
Tmin = 0.422, Tmax = 0.514k = 1414
6553 measured reflectionsl = 109
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032H-atom parameters constrained
wR(F2) = 0.080 w = 1/[σ2(Fo2) + 2.7885P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
1573 reflectionsΔρmax = 1.19 e Å3
79 parametersΔρmin = 0.89 e Å3
39 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0020 (4)
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
xyzUiso*/Ueq
Cd10.00000.42129 (4)0.25000.03861 (18)
I10.109911 (18)0.41015 (3)0.01382 (4)0.04100 (17)
N10.0721 (2)0.2483 (3)0.1110 (5)0.0439 (9)
C10.1424 (3)0.2495 (6)0.0233 (8)0.0645 (16)
H10.16390.32310.07240.077*
C20.1854 (4)0.1444 (7)0.0933 (10)0.088 (2)
H20.23500.14770.18590.106*
C30.1524 (5)0.0359 (7)0.0219 (10)0.093 (3)
H30.18070.03500.06470.111*
C40.0771 (4)0.0314 (4)0.1141 (9)0.074 (2)
C50.0379 (2)0.1413 (4)0.1801 (6)0.0500 (12)
C60.0374 (3)0.0775 (4)0.1844 (9)0.094 (3)
H60.06250.15030.14070.141*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0475 (3)0.0270 (2)0.0328 (3)0.0000.0028 (2)0.000
I10.0444 (2)0.0426 (2)0.0331 (2)0.00924 (10)0.00613 (15)0.00671 (10)
N10.049 (2)0.045 (2)0.041 (2)0.0124 (16)0.0184 (17)0.0144 (16)
C10.047 (3)0.091 (4)0.057 (3)0.020 (3)0.016 (3)0.030 (3)
C20.071 (4)0.124 (6)0.079 (4)0.046 (4)0.037 (3)0.057 (4)
C30.105 (5)0.095 (5)0.103 (5)0.063 (4)0.071 (4)0.062 (4)
C40.113 (5)0.045 (3)0.095 (5)0.028 (3)0.082 (4)0.025 (3)
C50.078 (3)0.031 (2)0.060 (3)0.0113 (19)0.050 (3)0.0101 (19)
C60.159 (7)0.038 (3)0.126 (7)0.026 (3)0.107 (6)0.020 (3)
Geometric parameters (Å, º) top
Cd1—N12.361 (4)C1—H10.93
Cd1—N1i2.361 (4)C2—C31.375 (9)
Cd1—I1ii2.8849 (4)C2—H20.93
Cd1—I1iii2.8849 (4)C3—C41.395 (8)
Cd1—I13.1037 (3)C3—H30.93
Cd1—I1i3.1037 (3)C4—C51.412 (6)
I1—Cd1iii2.8849 (4)C4—C61.413 (7)
N1—C11.330 (6)C5—C5i1.413 (8)
N1—C51.362 (5)C6—C6i1.369 (10)
C1—C21.398 (7)C6—H60.93
N1—Cd1—N1i70.8 (2)N1—C1—C2122.5 (6)
N1—Cd1—I1ii165.67 (10)N1—C1—H1118.8
N1i—Cd1—I1ii95.16 (10)C2—C1—H1118.8
N1—Cd1—I1iii95.16 (10)C3—C2—C1118.3 (7)
N1i—Cd1—I1iii165.67 (10)C3—C2—H2120.8
I1ii—Cd1—I1iii98.963 (18)C1—C2—H2120.8
N1—Cd1—I189.32 (9)C2—C3—C4120.6 (6)
N1i—Cd1—I186.95 (10)C2—C3—H3119.7
I1ii—Cd1—I193.064 (10)C4—C3—H3119.7
I1iii—Cd1—I189.908 (9)C3—C4—C5117.9 (5)
N1—Cd1—I1i86.95 (10)C3—C4—C6123.1 (5)
N1i—Cd1—I1i89.32 (9)C5—C4—C6118.9 (6)
I1ii—Cd1—I1i89.908 (9)N1—C5—C4121.0 (4)
I1iii—Cd1—I1i93.064 (10)N1—C5—C5i119.0 (2)
I1—Cd1—I1i175.425 (17)C4—C5—C5i120.0 (3)
Cd1iii—I1—Cd190.092 (9)C6i—C6—C4121.0 (3)
C1—N1—C5119.7 (4)C6i—C6—H6119.5
C1—N1—Cd1124.8 (4)C4—C6—H6119.5
C5—N1—Cd1115.5 (3)
N1—Cd1—I1—Cd1iii95.16 (10)Cd1—N1—C1—C2175.9 (4)
N1i—Cd1—I1—Cd1iii166.01 (10)N1—C1—C2—C31.1 (9)
I1ii—Cd1—I1—Cd1iii98.971 (18)C1—C2—C3—C41.4 (9)
I1iii—Cd1—I1—Cd1iii0.0C2—C3—C4—C52.4 (8)
N1i—Cd1—N1—C1179.5 (5)C2—C3—C4—C6175.7 (6)
I1ii—Cd1—N1—C1166.7 (3)C1—N1—C5—C41.5 (6)
I1iii—Cd1—N1—C13.6 (4)Cd1—N1—C5—C4177.1 (3)
I1—Cd1—N1—C193.5 (4)C1—N1—C5—C5i178.6 (5)
I1i—Cd1—N1—C189.2 (4)Cd1—N1—C5—C5i2.8 (6)
N1i—Cd1—N1—C50.9 (2)C3—C4—C5—N11.0 (7)
I1ii—Cd1—N1—C511.8 (6)C6—C4—C5—N1177.2 (5)
I1iii—Cd1—N1—C5177.8 (3)C3—C4—C5—C5i178.9 (5)
I1—Cd1—N1—C588.0 (3)C6—C4—C5—C5i2.9 (8)
I1i—Cd1—N1—C589.4 (3)C3—C4—C6—C6i178.8 (8)
C5—N1—C1—C22.6 (8)C5—C4—C6—C6i0.7 (12)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y+1, z+1/2; (iii) x, y+1, z.
 

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