catena-Poly[[(1,10-phenanthroline-κ²N,N′)cadmium(II)]-di-μ-iodo]

In the title compound, [CdI₂(C₁₂H₈N₂)]_n, the Cd^II 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 Cd^II ion and the phenanthroline ligand are positioned on a twofold axis.

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

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Computing details

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)]

Crystal data

[CdI2(C12H8N2)]	F(000) = 992
Mr = 546.41	Dx = 2.639 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 6735 reflections
a = 16.6827 (5) Å	θ = 3.3–27.5°
b = 11.1198 (6) Å	µ = 6.06 mm^−1
c = 7.7254 (5) Å	T = 293 K
β = 106.333 (3)°	Prism, grey
V = 1375.29 (12) Å^3	0.26 × 0.12 × 0.11 mm
Z = 4

Data collection

Siemens SMART CCD area-detector diffractometer	1574 independent reflections
Radiation source: fine-focus sealed tube	1440 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.082
φ and ω scans	θmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −21→21
Tmin = 0.422, Tmax = 0.514	k = −14→14
6553 measured reflections	l = −10→9

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.080	w = 1/[σ^2(Fo^2) + 2.7885P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.001
1573 reflections	Δρmax = 1.19 e Å^−3
79 parameters	Δρmin = −0.89 e Å^−3
39 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0020 (4)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.42129 (4)	0.2500	0.03861 (18)
I1	0.109911 (18)	0.41015 (3)	−0.01382 (4)	0.04100 (17)
N1	−0.0721 (2)	0.2483 (3)	0.1110 (5)	0.0439 (9)
C1	−0.1424 (3)	0.2495 (6)	−0.0233 (8)	0.0645 (16)
H1	−0.1639	0.3231	−0.0724	0.077*
C2	−0.1854 (4)	0.1444 (7)	−0.0933 (10)	0.088 (2)
H2	−0.2350	0.1477	−0.1859	0.106*
C3	−0.1524 (5)	0.0359 (7)	−0.0219 (10)	0.093 (3)
H3	−0.1807	−0.0350	−0.0647	0.111*
C4	−0.0771 (4)	0.0314 (4)	0.1141 (9)	0.074 (2)
C5	−0.0379 (2)	0.1413 (4)	0.1801 (6)	0.0500 (12)
C6	−0.0374 (3)	−0.0775 (4)	0.1844 (9)	0.094 (3)
H6	−0.0625	−0.1503	0.1407	0.141*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0475 (3)	0.0270 (2)	0.0328 (3)	0.000	−0.0028 (2)	0.000
I1	0.0444 (2)	0.0426 (2)	0.0331 (2)	0.00924 (10)	0.00613 (15)	0.00671 (10)
N1	0.049 (2)	0.045 (2)	0.041 (2)	−0.0124 (16)	0.0184 (17)	−0.0144 (16)
C1	0.047 (3)	0.091 (4)	0.057 (3)	−0.020 (3)	0.016 (3)	−0.030 (3)
C2	0.071 (4)	0.124 (6)	0.079 (4)	−0.046 (4)	0.037 (3)	−0.057 (4)
C3	0.105 (5)	0.095 (5)	0.103 (5)	−0.063 (4)	0.071 (4)	−0.062 (4)
C4	0.113 (5)	0.045 (3)	0.095 (5)	−0.028 (3)	0.082 (4)	−0.025 (3)
C5	0.078 (3)	0.031 (2)	0.060 (3)	−0.0113 (19)	0.050 (3)	−0.0101 (19)
C6	0.159 (7)	0.038 (3)	0.126 (7)	−0.026 (3)	0.107 (6)	−0.020 (3)

Geometric parameters (Å, º)

Cd1—N1	2.361 (4)	C1—H1	0.93
Cd1—N1^i	2.361 (4)	C2—C3	1.375 (9)
Cd1—I1^ii	2.8849 (4)	C2—H2	0.93
Cd1—I1^iii	2.8849 (4)	C3—C4	1.395 (8)
Cd1—I1	3.1037 (3)	C3—H3	0.93
Cd1—I1^i	3.1037 (3)	C4—C5	1.412 (6)
I1—Cd1^iii	2.8849 (4)	C4—C6	1.413 (7)
N1—C1	1.330 (6)	C5—C5^i	1.413 (8)
N1—C5	1.362 (5)	C6—C6^i	1.369 (10)
C1—C2	1.398 (7)	C6—H6	0.93
N1—Cd1—N1^i	70.8 (2)	N1—C1—C2	122.5 (6)
N1—Cd1—I1^ii	165.67 (10)	N1—C1—H1	118.8
N1^i—Cd1—I1^ii	95.16 (10)	C2—C1—H1	118.8
N1—Cd1—I1^iii	95.16 (10)	C3—C2—C1	118.3 (7)
N1^i—Cd1—I1^iii	165.67 (10)	C3—C2—H2	120.8
I1^ii—Cd1—I1^iii	98.963 (18)	C1—C2—H2	120.8
N1—Cd1—I1	89.32 (9)	C2—C3—C4	120.6 (6)
N1^i—Cd1—I1	86.95 (10)	C2—C3—H3	119.7
I1^ii—Cd1—I1	93.064 (10)	C4—C3—H3	119.7
I1^iii—Cd1—I1	89.908 (9)	C3—C4—C5	117.9 (5)
N1—Cd1—I1^i	86.95 (10)	C3—C4—C6	123.1 (5)
N1^i—Cd1—I1^i	89.32 (9)	C5—C4—C6	118.9 (6)
I1^ii—Cd1—I1^i	89.908 (9)	N1—C5—C4	121.0 (4)
I1^iii—Cd1—I1^i	93.064 (10)	N1—C5—C5^i	119.0 (2)
I1—Cd1—I1^i	175.425 (17)	C4—C5—C5^i	120.0 (3)
Cd1^iii—I1—Cd1	90.092 (9)	C6^i—C6—C4	121.0 (3)
C1—N1—C5	119.7 (4)	C6^i—C6—H6	119.5
C1—N1—Cd1	124.8 (4)	C4—C6—H6	119.5
C5—N1—Cd1	115.5 (3)
N1—Cd1—I1—Cd1^iii	95.16 (10)	Cd1—N1—C1—C2	−175.9 (4)
N1^i—Cd1—I1—Cd1^iii	166.01 (10)	N1—C1—C2—C3	−1.1 (9)
I1^ii—Cd1—I1—Cd1^iii	−98.971 (18)	C1—C2—C3—C4	−1.4 (9)
I1^iii—Cd1—I1—Cd1^iii	0.0	C2—C3—C4—C5	2.4 (8)
N1^i—Cd1—N1—C1	179.5 (5)	C2—C3—C4—C6	−175.7 (6)
I1^ii—Cd1—N1—C1	166.7 (3)	C1—N1—C5—C4	−1.5 (6)
I1^iii—Cd1—N1—C1	−3.6 (4)	Cd1—N1—C5—C4	177.1 (3)
I1—Cd1—N1—C1	−93.5 (4)	C1—N1—C5—C5^i	178.6 (5)
I1^i—Cd1—N1—C1	89.2 (4)	Cd1—N1—C5—C5^i	−2.8 (6)
N1^i—Cd1—N1—C5	0.9 (2)	C3—C4—C5—N1	−1.0 (7)
I1^ii—Cd1—N1—C5	−11.8 (6)	C6—C4—C5—N1	177.2 (5)
I1^iii—Cd1—N1—C5	177.8 (3)	C3—C4—C5—C5^i	178.9 (5)
I1—Cd1—N1—C5	88.0 (3)	C6—C4—C5—C5^i	−2.9 (8)
I1^i—Cd1—N1—C5	−89.4 (3)	C3—C4—C6—C6^i	178.8 (8)
C5—N1—C1—C2	2.6 (8)	C5—C4—C6—C6^i	0.7 (12)

Symmetry codes: (i) −x, y, −z+1/2; (ii) x, −y+1, z+1/2; (iii) −x, −y+1, −z.