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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.
Supporting information
CCDC reference: 298525
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C)= 0.006 Å
- R factor = 0.025
- wR factor = 0.063
- Data-to-parameter ratio = 17.0
checkCIF/PLATON results
No syntax errors found
No errors found in this datablock
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]
top
Crystal data top
[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) Å3 | 0.34 × 0.32 × 0.28 mm |
Z = 4 | |
Data collection top
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 top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.026 | H-atom parameters constrained |
wR(F2) = 0.063 | w = 1/[σ2(Fo2) + (0.0311P)2] where P = (Fo2 + 2Fc2)/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+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0029 (2) |
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 | 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 (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
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) top
Cd1—N1i | 2.337 (3) | C1—C2 | 1.383 (6) |
Cd1—N1 | 2.337 (3) | C1—C1i | 1.475 (8) |
Cd1—Br1 | 2.6761 (6) | C2—C3 | 1.358 (6) |
Cd1—Br1i | 2.6761 (6) | C2—H2 | 0.9300 |
Cd1—Br1ii | 2.8994 (8) | C5—C4 | 1.376 (5) |
Cd1—Br1iii | 2.8994 (8) | C5—H5 | 0.9300 |
Br1—Cd1ii | 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 |
| | | |
N1i—Cd1—N1 | 70.17 (15) | C5—N1—Cd1 | 123.2 (2) |
N1i—Cd1—Br1 | 163.72 (8) | C1—N1—Cd1 | 118.1 (2) |
N1—Cd1—Br1 | 95.38 (8) | N1—C1—C2 | 120.3 (4) |
N1i—Cd1—Br1i | 95.38 (8) | N1—C1—C1i | 116.6 (2) |
N1—Cd1—Br1i | 163.72 (8) | C2—C1—C1i | 123.0 (3) |
Br1—Cd1—Br1i | 99.85 (3) | C3—C2—C1 | 120.5 (4) |
N1i—Cd1—Br1ii | 85.76 (8) | C3—C2—H2 | 119.7 |
N1—Cd1—Br1ii | 91.98 (8) | C1—C2—H2 | 119.7 |
Br1—Cd1—Br1ii | 87.36 (2) | N1—C5—C4 | 123.7 (4) |
Br1i—Cd1—Br1ii | 94.42 (2) | N1—C5—H5 | 118.1 |
N1i—Cd1—Br1iii | 91.98 (8) | C4—C5—H5 | 118.1 |
N1—Cd1—Br1iii | 85.75 (8) | C5—C4—C3 | 117.2 (4) |
Br1—Cd1—Br1iii | 94.42 (2) | C5—C4—H4 | 121.4 |
Br1i—Cd1—Br1iii | 87.36 (2) | C3—C4—H4 | 121.4 |
Br1ii—Cd1—Br1iii | 177.242 (19) | C2—C3—C4 | 119.7 (4) |
Cd1—Br1—Cd1ii | 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. |
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