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In the crystal structure of the title compound, [CuI(C5H5BrN2)]n, the Cu and I atoms form Cu–I polymeric double chains in which each Cu atom is coordinated by three I atoms and one N atom of a 2-amino-5-bromo­pyridine ligand in a distorted tetra­hedral geometry. The chains are linked by N—H...N hydrogen bonds, forming layers parallel to the (001) plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045740/rz2091sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045740/rz2091Isup2.hkl
Contains datablock I

CCDC reference: 612590

Key indicators

  • Single-crystal X-ray study
  • T = 180 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.022
  • wR factor = 0.052
  • Data-to-parameter ratio = 21.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.057 0.154 Tmin and Tmax expected: 0.032 0.106 RR = 1.218 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).

Poly[[(2-amino-5-bromopyridine-κN)copper(I)]-µ3-iodo] top
Crystal data top
[CuI(C5H5BrN2)]F(000) = 664
Mr = 363.46Dx = 3.034 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4518 reflections
a = 8.7391 (5) Åθ = 2.8–32.0°
b = 4.2118 (3) ŵ = 11.57 mm1
c = 21.8958 (13) ÅT = 180 K
β = 99.135 (5)°Block, colourless
V = 795.70 (9) Å30.41 × 0.28 × 0.19 mm
Z = 4
Data collection top
Oxford Diffraction XCALIBUR
diffractometer
1979 independent reflections
Radiation source: fine-focus sealed tube1819 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
Detector resolution: 8.2632 pixels mm-1θmax = 28.3°, θmin = 3.3°
ω and φ scansh = 1111
Absorption correction: analytical
(Katayama, 1986)
k = 55
Tmin = 0.057, Tmax = 0.154l = 2925
6460 measured reflections
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)] = 0.022Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052H-atom parameters constrained
S = 1.17 w = 1/[σ2(Fo2) + (0.0252P)2 + 1.2505P]
where P = (Fo2 + 2Fc2)/3
1979 reflections(Δ/σ)max = 0.002
91 parametersΔρmax = 0.74 e Å3
3 restraintsΔρmin = 1.00 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
I11.14463 (2)0.34079 (4)0.322517 (8)0.01513 (7)
Br50.77913 (4)0.36242 (8)0.516325 (15)0.02391 (9)
Cu10.95898 (5)0.16968 (10)0.298857 (19)0.02374 (10)
N20.6143 (3)0.4248 (6)0.28835 (13)0.0204 (5)
H220.69120.51850.27090.024*
H210.54090.58150.28390.024*
N10.7932 (3)0.1228 (6)0.35400 (11)0.0152 (5)
C40.5652 (4)0.0445 (8)0.42377 (14)0.0196 (6)
H40.48720.10930.44680.024*
C50.7191 (4)0.1392 (7)0.44128 (13)0.0165 (6)
C30.5298 (4)0.1437 (7)0.37273 (15)0.0190 (6)
H30.42630.21390.36000.023*
C60.8268 (3)0.0562 (7)0.40544 (13)0.0163 (6)
H60.93040.12780.41720.020*
C20.6472 (3)0.2329 (7)0.33914 (13)0.0144 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.01415 (10)0.01521 (10)0.01572 (10)0.00106 (7)0.00138 (7)0.00303 (7)
Br50.02768 (18)0.02789 (17)0.01661 (16)0.00431 (13)0.00489 (13)0.00394 (12)
Cu10.0164 (2)0.0303 (2)0.0248 (2)0.00015 (15)0.00419 (16)0.00734 (16)
N10.0123 (11)0.0183 (12)0.0143 (12)0.0006 (9)0.0001 (9)0.0011 (9)
N20.0198 (13)0.0192 (12)0.0210 (13)0.0060 (10)0.0006 (10)0.0035 (10)
C20.0147 (13)0.0135 (12)0.0140 (13)0.0014 (10)0.0009 (10)0.0046 (10)
C30.0146 (14)0.0230 (15)0.0189 (15)0.0040 (11)0.0016 (11)0.0046 (11)
C40.0159 (14)0.0248 (15)0.0190 (15)0.0008 (12)0.0055 (11)0.0040 (12)
C50.0190 (15)0.0186 (13)0.0122 (13)0.0013 (11)0.0033 (11)0.0022 (11)
C60.0126 (13)0.0210 (13)0.0147 (13)0.0032 (11)0.0002 (10)0.0020 (11)
Geometric parameters (Å, º) top
I1—Cu1i2.6239 (5)N1—C21.347 (4)
I1—Cu1ii2.6684 (5)N1—C61.348 (4)
I1—Cu12.6937 (5)C4—C31.365 (4)
Br5—C51.894 (3)C4—C51.397 (4)
Cu1—N12.038 (3)C4—H40.9500
Cu1—I1iii2.6239 (5)C5—C61.363 (4)
Cu1—I1iv2.6684 (5)C3—C21.406 (4)
N2—C21.368 (4)C3—H30.9500
N2—H220.9140C6—H60.9500
N2—H210.9147
Cu1i—I1—Cu1ii73.438 (13)C3—C4—C5118.3 (3)
Cu1i—I1—Cu1104.748 (16)C3—C4—H4120.9
Cu1ii—I1—Cu172.332 (13)C5—C4—H4120.9
N1—Cu1—I1iii115.76 (7)C6—C5—C4119.4 (3)
N1—Cu1—I1iv115.33 (7)C6—C5—Br5120.4 (2)
I1iii—Cu1—I1iv108.121 (15)C4—C5—Br5120.1 (2)
N1—Cu1—I1105.79 (7)C4—C3—C2119.6 (3)
I1iii—Cu1—I1104.748 (16)C4—C3—H3120.2
I1iv—Cu1—I1106.088 (16)C2—C3—H3120.2
C2—N2—H22121.4N1—C6—C5123.0 (3)
C2—N2—H21124.5N1—C6—H6118.5
H22—N2—H21101.2C5—C6—H6118.5
C2—N1—C6117.8 (3)N1—C2—N2118.0 (3)
C2—N1—Cu1123.9 (2)N1—C2—C3121.6 (3)
C6—N1—Cu1117.9 (2)N2—C2—C3120.4 (3)
Symmetry codes: (i) x, y+1, z; (ii) x+2, y+1/2, z+1/2; (iii) x, y1, z; (iv) x+2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H21···N2v0.912.403.191 (4)145
Symmetry code: (v) x+1, y1/2, z+1/2.
 

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