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In the title complex, [CdBr2(C10H8N2)2], a crystallographic twofold rotation axis passes through the CdII ion, which is six-coordinated by four N atoms of two symmetry-related 2,2′-bipyridine ligands and two symmetry-related Br anions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011063/at2233sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011063/at2233Isup2.hkl
Contains datablock I

CCDC reference: 642896

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C)= 0.006 Å
  • R factor = 0.031
  • wR factor = 0.060
  • Data-to-parameter ratio = 20.8

checkCIF/PLATON results

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Computing details top

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

Bis(2,2'-bipyridine-κ2N,N')dibromidocadmium(II) top
Crystal data top
[CdBr2(C10H8N2)2]F(000) = 1128
Mr = 584.59Dx = 1.908 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 225 reflections
a = 16.7350 (4) Åθ = 2.6–28.5°
b = 9.4399 (3) ŵ = 5.01 mm1
c = 15.0421 (6) ÅT = 273 K
β = 121.097 (2)°Prism, colourless
V = 2034.81 (11) Å30.25 × 0.10 × 0.08 mm
Z = 4
Data collection top
Bruker APEXII CCD area-detector
diffractometer
2557 independent reflections
Radiation source: fine-focus sealed tube1669 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.064
φ and ω scansθmax = 28.5°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2222
Tmin = 0.550, Tmax = 0.670k = 812
8104 measured reflectionsl = 1920
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.060H-atom parameters constrained
S = 0.88 w = 1/[σ2(Fo2) + (0.0144P)2]
where P = (Fo2 + 2Fc2)/3
2557 reflections(Δ/σ)max < 0.001
123 parametersΔρmax = 0.37 e Å3
0 restraintsΔρmin = 0.71 e Å3
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
Cd10.00000.42650 (4)0.25000.04164 (12)
Br10.05668 (3)0.24534 (4)0.15847 (3)0.05997 (14)
N10.14529 (18)0.4804 (3)0.0931 (2)0.0441 (7)
N20.08045 (19)0.6202 (3)0.2748 (2)0.0472 (7)
C10.1769 (2)0.4029 (4)0.0069 (3)0.0540 (10)
H1A0.13510.34480.00070.065*
C20.2688 (3)0.4051 (4)0.0733 (3)0.0642 (11)
H2A0.28840.35120.13290.077*
C30.3300 (3)0.4886 (5)0.0628 (3)0.0698 (12)
H3A0.39290.48940.11440.084*
C40.2985 (2)0.5723 (4)0.0248 (3)0.0556 (10)
H4A0.33950.63070.03220.067*
C50.2045 (2)0.5674 (4)0.1016 (2)0.0426 (8)
C60.1654 (2)0.6570 (3)0.1960 (3)0.0406 (8)
C70.2100 (3)0.7744 (4)0.2036 (3)0.0558 (10)
H7A0.26880.79880.14850.067*
C80.1689 (3)0.8556 (4)0.2912 (3)0.0679 (12)
H8A0.19910.93550.29570.081*
C90.0830 (3)0.8182 (4)0.3722 (3)0.0657 (11)
H9A0.05350.87200.43270.079*
C100.0413 (3)0.6988 (4)0.3619 (3)0.0609 (10)
H10A0.01640.67120.41750.073*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03476 (19)0.0453 (2)0.03421 (19)0.0000.01022 (14)0.000
Br10.0511 (2)0.0727 (3)0.0499 (2)0.01109 (19)0.02161 (19)0.00587 (19)
N10.0381 (16)0.0434 (17)0.0401 (17)0.0006 (13)0.0126 (13)0.0006 (13)
N20.0426 (16)0.0475 (18)0.0439 (17)0.0040 (13)0.0169 (14)0.0031 (14)
C10.058 (2)0.047 (2)0.041 (2)0.0001 (18)0.0136 (17)0.0036 (18)
C20.065 (3)0.059 (3)0.038 (2)0.011 (2)0.0048 (19)0.0003 (19)
C30.044 (2)0.079 (3)0.052 (3)0.007 (2)0.0007 (19)0.018 (2)
C40.0366 (19)0.065 (2)0.053 (2)0.0010 (18)0.0142 (17)0.016 (2)
C50.0344 (17)0.046 (2)0.0409 (19)0.0020 (17)0.0149 (15)0.0108 (17)
C60.0388 (19)0.045 (2)0.0407 (19)0.0043 (16)0.0224 (16)0.0091 (16)
C70.051 (2)0.067 (3)0.054 (2)0.014 (2)0.030 (2)0.011 (2)
C80.087 (3)0.062 (3)0.069 (3)0.027 (2)0.050 (3)0.006 (2)
C90.088 (3)0.058 (3)0.062 (3)0.001 (2)0.046 (3)0.011 (2)
C100.058 (2)0.063 (3)0.052 (2)0.003 (2)0.022 (2)0.011 (2)
Geometric parameters (Å, º) top
Cd1—N1i2.411 (3)C3—C41.386 (5)
Cd1—N12.411 (3)C3—H3A0.9300
Cd1—N22.411 (3)C4—C51.391 (4)
Cd1—N2i2.411 (3)C4—H4A0.9300
Cd1—Br1i2.6587 (4)C5—C61.483 (5)
Cd1—Br12.6587 (4)C6—C71.374 (5)
N1—C11.337 (4)C7—C81.364 (5)
N1—C51.343 (4)C7—H7A0.9300
N2—C61.345 (4)C8—C91.367 (5)
N2—C101.345 (4)C8—H8A0.9300
C1—C21.379 (5)C9—C101.376 (5)
C1—H1A0.9300C9—H9A0.9300
C2—C31.366 (6)C10—H10A0.9300
C2—H2A0.9300
N1i—Cd1—N1155.61 (13)C1—C2—H2A120.9
N1i—Cd1—N292.84 (9)C2—C3—C4120.0 (3)
N1—Cd1—N268.30 (9)C2—C3—H3A120.0
N1i—Cd1—N2i68.30 (9)C4—C3—H3A120.0
N1—Cd1—N2i92.84 (9)C3—C4—C5118.8 (4)
N2—Cd1—N2i81.38 (14)C3—C4—H4A120.6
N1i—Cd1—Br1i94.47 (7)C5—C4—H4A120.6
N1—Cd1—Br1i101.17 (7)N1—C5—C4121.1 (3)
N2—Cd1—Br1i91.74 (7)N1—C5—C6117.2 (3)
N2i—Cd1—Br1i160.91 (7)C4—C5—C6121.7 (3)
N1i—Cd1—Br1101.17 (6)N2—C6—C7120.5 (3)
N1—Cd1—Br194.47 (7)N2—C6—C5116.1 (3)
N2—Cd1—Br1160.91 (7)C7—C6—C5123.4 (3)
N2i—Cd1—Br191.74 (7)C8—C7—C6120.6 (4)
Br1i—Cd1—Br199.94 (2)C8—C7—H7A119.7
C1—N1—C5119.0 (3)C6—C7—H7A119.7
C1—N1—Cd1121.8 (2)C7—C8—C9119.3 (4)
C5—N1—Cd1117.2 (2)C7—C8—H8A120.3
C6—N2—C10118.6 (3)C9—C8—H8A120.3
C6—N2—Cd1118.7 (2)C8—C9—C10118.2 (4)
C10—N2—Cd1122.6 (2)C8—C9—H9A120.9
N1—C1—C2123.0 (4)C10—C9—H9A120.9
N1—C1—H1A118.5N2—C10—C9122.8 (3)
C2—C1—H1A118.5N2—C10—H10A118.6
C3—C2—C1118.1 (4)C9—C10—H10A118.6
C3—C2—H2A120.9
Symmetry code: (i) x, y, z+1/2.
 

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