catena-Poly[[(2,2′-bipyridine)cadmium(II)]-di-μ-bromo]

The title compound, [CdBr₂(C₁₀H₈N₂)]_n, has been hydro­thermally synthesized and structurally characterized by single-crystal X-ray diffraction. The cadmium(II) ion lies on a twofold rotation axis and has a distorted octa­hedral geometry. The compound exhibits a one-dimensional chain structure extending parallel to the c axis.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C)= 0.006 Å
• R factor = 0.025
• wR factor = 0.063
• Data-to-parameter ratio = 17.0

checkCIF/PLATON results

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); 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, 2000); software used to prepare material for publication: SHELXTL.

catena-Poly[[(2–2'-bipyridine)cadmium(II)]-di-µ-bromo]

Crystal data

[CdBr2(C10H8N2)]	F(000) = 800
Mr = 428.40	Dx = 2.463 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1329 reflections
a = 17.227 (5) Å	θ = 2.5–26.4°
b = 9.618 (3) Å	µ = 8.77 mm^−1
c = 7.362 (2) Å	T = 294 K
β = 108.728 (4)°	Prism, colourless
V = 1155.2 (6) Å^3	0.34 × 0.32 × 0.28 mm
Z = 4

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	1191 independent reflections
Radiation source: fine-focus sealed tube	896 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 26.4°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −14→21
Tmin = 0.068, Tmax = 0.085	k = −11→12
3190 measured reflections	l = −9→8

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)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.063	w = 1/[σ^2(Fo^2) + (0.0311P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max < 0.001
1191 reflections	Δρmax = 0.47 e Å^−3
70 parameters	Δρmin = −0.48 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0029 (2)

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	0.41407 (4)	0.7500	0.03614 (16)
Br1	0.09851 (2)	0.59319 (4)	0.99637 (5)	0.03986 (16)
N1	0.07254 (18)	0.2152 (3)	0.8909 (4)	0.0357 (8)
C1	0.0411 (2)	0.0904 (4)	0.8227 (5)	0.0330 (9)
C2	0.0853 (3)	−0.0298 (4)	0.8877 (6)	0.0464 (11)
H2	0.0629	−0.1156	0.8408	0.056*
C5	0.1472 (3)	0.2196 (4)	1.0224 (6)	0.0499 (11)
H5	0.1682	0.3059	1.0712	0.060*
C4	0.1946 (3)	0.1037 (5)	1.0895 (7)	0.0546 (13)
H4	0.2468	0.1109	1.1784	0.066*
C3	0.1614 (3)	−0.0235 (5)	1.0195 (7)	0.0564 (13)
H3	0.1910	−0.1046	1.0623	0.068*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0371 (3)	0.0287 (2)	0.0338 (2)	0.000	−0.00093 (18)	0.000
Br1	0.0392 (3)	0.0392 (3)	0.0369 (3)	−0.01049 (17)	0.00632 (19)	−0.00628 (16)
N1	0.0316 (19)	0.0335 (17)	0.0411 (18)	−0.0010 (14)	0.0106 (15)	0.0068 (14)
C1	0.036 (2)	0.034 (2)	0.035 (2)	0.0011 (16)	0.0188 (18)	0.0034 (15)
C2	0.059 (3)	0.036 (2)	0.053 (3)	0.008 (2)	0.030 (2)	0.010 (2)
C5	0.042 (3)	0.051 (3)	0.052 (2)	0.000 (2)	0.008 (2)	0.012 (2)
C4	0.037 (3)	0.074 (3)	0.049 (3)	0.009 (2)	0.008 (2)	0.024 (2)
C3	0.058 (3)	0.059 (3)	0.057 (3)	0.024 (3)	0.025 (3)	0.024 (3)

Geometric parameters (Å, º)

Cd1—N1^i	2.337 (3)	C1—C2	1.383 (6)
Cd1—N1	2.337 (3)	C1—C1^i	1.475 (8)
Cd1—Br1	2.6761 (6)	C2—C3	1.358 (6)
Cd1—Br1^i	2.6761 (6)	C2—H2	0.9300
Cd1—Br1^ii	2.8994 (8)	C5—C4	1.376 (5)
Cd1—Br1^iii	2.8994 (8)	C5—H5	0.9300
Br1—Cd1^ii	2.8993 (8)	C4—C3	1.378 (6)
N1—C5	1.339 (5)	C4—H4	0.9300
N1—C1	1.346 (4)	C3—H3	0.9300
N1^i—Cd1—N1	70.17 (15)	C5—N1—Cd1	123.2 (2)
N1^i—Cd1—Br1	163.72 (8)	C1—N1—Cd1	118.1 (2)
N1—Cd1—Br1	95.38 (8)	N1—C1—C2	120.3 (4)
N1^i—Cd1—Br1^i	95.38 (8)	N1—C1—C1^i	116.6 (2)
N1—Cd1—Br1^i	163.72 (8)	C2—C1—C1^i	123.0 (3)
Br1—Cd1—Br1^i	99.85 (3)	C3—C2—C1	120.5 (4)
N1^i—Cd1—Br1^ii	85.76 (8)	C3—C2—H2	119.7
N1—Cd1—Br1^ii	91.98 (8)	C1—C2—H2	119.7
Br1—Cd1—Br1^ii	87.36 (2)	N1—C5—C4	123.7 (4)
Br1^i—Cd1—Br1^ii	94.42 (2)	N1—C5—H5	118.1
N1^i—Cd1—Br1^iii	91.98 (8)	C4—C5—H5	118.1
N1—Cd1—Br1^iii	85.75 (8)	C5—C4—C3	117.2 (4)
Br1—Cd1—Br1^iii	94.42 (2)	C5—C4—H4	121.4
Br1^i—Cd1—Br1^iii	87.36 (2)	C3—C4—H4	121.4
Br1^ii—Cd1—Br1^iii	177.242 (19)	C2—C3—C4	119.7 (4)
Cd1—Br1—Cd1^ii	92.64 (2)	C2—C3—H3	120.1
C5—N1—C1	118.4 (3)	C4—C3—H3	120.1

Symmetry codes: (i) −x, y, −z+3/2; (ii) −x, −y+1, −z+2; (iii) x, −y+1, z−1/2.