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The title compound, [Cu(C6H2Br3O)2(NH3)2], a monomeric centrosymmetric CuII complex, crystallizes in the monoclinic system. The CuO2N2 coordination sphere is trans planar, [Cu-O 1.943 (5) Å and Cu-N 1.977 (6) Å], with the fifth and sixth coordination sites occupied by Br atoms from the phenoxide ions [Cu-Br 3.129 (1) Å], resulting in an elongated distorted octahedral structure for the CuO2N2Br2 coordination. Each of the NH3 groups forms two hydrogen bonds with the Br and O atoms of the CuO2N2Br2 moiety of a neighbouring mol­ecule. This arrangement constitutes a one-dimensional chain along the x axis of the unit cell.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100003966/sk1366sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100003966/sk1366Isup2.hkl
Contains datablock I

CCDC reference: 146047

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1993); cell refinement: CAD-4 EXPRESS; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: MolEN; program(s) used to refine structure: MolEN; molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: MolEN and PLATON99 (Spek, 1990).

(I) top
Crystal data top
[Cu(C6H2Br3O)2(NH3)2]Z = 2
Mr = 757.2Dx = 2.573 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54184 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 4.8249 (5) Åθ = 12.9–42.9°
b = 13.0267 (16) ŵ = 16.02 mm1
c = 15.5518 (11) ÅT = 295 K
β = 90.766 (7)°Prismatic, dark brown
V = 977.4 (1) Å30.10 × 0.10 × 0.08 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
Rint = 0.030
ω/2θ scansθmax = 74.3°
Absorption correction: empirical (using intensity measurements) via ψ scans (fair, 1990)h = 06
Tmin = 0.239, Tmax = 0.301k = 160
2330 measured reflectionsl = 1919
1979 independent reflections3 standard reflections every 120 min
1662 reflections with I > 2σ(I) intensity decay: 0.1%
Refinement top
Refinement on FH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.045Calculated w = 1/[σ2(F) + (0.02*F)2 + 0.64]
wR(F2) = 0.057(Δ/σ)max < 0.001
S = 1.00Δρmax = 0.57 e Å3
1662 reflectionsΔρmin = 1.25 e Å3
106 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0000.0353 (7)
O0.190 (1)0.0171 (5)0.1084 (3)0.039 (2)
N0.285 (1)0.0869 (5)0.0563 (4)0.043 (3)
Br10.3444 (2)0.12947 (8)0.25300 (6)0.0630 (5)
Br20.3506 (3)0.13249 (9)0.44724 (6)0.1253 (9)
Br30.2163 (2)0.19955 (6)0.09062 (5)0.0632 (5)
C10.064 (2)0.0410 (6)0.1815 (4)0.041 (3)
C20.109 (2)0.0136 (6)0.2575 (5)0.051 (4)
C30.008 (2)0.0129 (6)0.3367 (5)0.071 (5)
C40.189 (2)0.0944 (7)0.3396 (5)0.075 (5)
C50.255 (2)0.1484 (6)0.2671 (5)0.062 (4)
C60.128 (2)0.1209 (6)0.1902 (5)0.044 (4)
H30.0370.0240.3870.0583*
H50.3820.2040.2700.0519*
H110.4230.0430.0810.0557*
H120.2080.1210.0940.0557*
H130.3670.1290.0230.0557*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0353 (7)0.0350 (7)0.0229 (6)0.0016 (6)0.0013 (5)0.0016 (6)
O0.039 (2)0.058 (3)0.025 (2)0.002 (2)0.000 (2)0.002 (2)
N0.043 (3)0.044 (3)0.033 (3)0.003 (3)0.004 (3)0.000 (3)
Br10.0630 (5)0.0541 (5)0.0530 (5)0.0137 (4)0.0038 (4)0.0136 (4)
Br20.1253 (9)0.0643 (6)0.0361 (4)0.0043 (6)0.0290 (5)0.0056 (4)
Br30.0632 (5)0.0399 (4)0.0322 (3)0.0017 (4)0.0053 (3)0.0029 (3)
C10.041 (3)0.042 (4)0.021 (3)0.007 (3)0.003 (3)0.000 (3)
C20.051 (4)0.039 (4)0.029 (3)0.007 (3)0.000 (3)0.004 (3)
C30.071 (5)0.044 (4)0.023 (3)0.006 (4)0.003 (3)0.002 (3)
C40.075 (5)0.047 (4)0.026 (3)0.007 (4)0.012 (3)0.005 (3)
C50.062 (4)0.035 (4)0.033 (3)0.002 (4)0.006 (3)0.005 (3)
C60.044 (4)0.040 (4)0.031 (3)0.004 (3)0.001 (3)0.002 (3)
Geometric parameters (Å, º) top
Cu—O1.943 (5)N—H130.851
Cu—N1.977 (6)C1—C21.40 (1)
Cu—Br33.129 (1)C1—C61.40 (1)
Br1—C21.888 (8)C2—C31.39 (1)
Br2—C41.903 (8)C3—C41.38 (1)
Br3—C61.909 (7)C3—H30.95
O—C11.322 (8)C4—C51.37 (1)
N—H110.956C5—C61.38 (1)
N—H120.822C5—H50.95
N—Cu—O89.1 (2)Br1—C2—C3117.9 (6)
N—Cu—Oi90.9 (2)C1—C2—C3123.7 (7)
Br3—Cu—N87.1 (2)C2—C3—C4118.1 (7)
Br3—Cu—O70.9 (2)C2—C3—H3121.1
Cu—O—C1123.7 (4)C4—C3—H3120.8
Cu—N—H11108.2Br2—C4—C3118.9 (6)
Cu—N—H12107.5Br2—C4—C5119.5 (7)
Cu—N—H13115.2C3—C4—C5121.6 (7)
H11—N—H12110.7C4—C5—C6118.3 (8)
H11—N—H13107.8C4—C5—H5120.8
H12—N—H13107.4C6—C5—H5120.9
O—C1—C2122.1 (7)Br3—C6—C1118.4 (5)
O—C1—C6123.8 (6)Br3—C6—C5117.5 (6)
C2—C1—C6114.1 (6)C1—C6—C5124.1 (7)
Br1—C2—C1118.5 (5)
N—Cu—O—C1132.9 (6)C2—C1—C6—Br3178.6 (6)
O—Cu—N—H1195.7Br1—C2—C3—C4177.1 (7)
O—Cu—N—H12144.7C1—C2—C3—H3176.5
O—Cu—N—H1325.0C2—C3—C4—Br2179.8 (6)
Cu—O—C1—C2130.9 (6)H3—C3—C4—C5179.9
Cu—O—C1—C648.5 (1)Br2—C4—C5—C6178.1 (6)
O—C1—C2—C3176.1 (7)C3—C4—C5—H5179.4
C6—C1—C2—Br1175.7 (6)C4—C5—C6—Br3178.4 (6)
O—C1—C6—C5177.9 (7)H5—C5—C6—C1179.0 (8)
Symmetry code: (i) x, y, z.
 

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