Diamminebis(2,4,6-tribromophenolato-O)copper(II)

The title compound, [Cu(C₆H₂Br₃O)₂(NH₃)₂], a monomeric centrosymmetric Cu^II 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.

Computing details

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)

Crystal data

[Cu(C6H2Br3O)2(NH3)2]	Z = 2
Mr = 757.2	Dx = 2.573 Mg m^−3
Monoclinic, P21/n	Cu Kα radiation, λ = 1.54184 Å
Hall symbol: -P 2yn	Cell parameters from 25 reflections
a = 4.8249 (5) Å	θ = 12.9–42.9°
b = 13.0267 (16) Å	µ = 16.02 mm^−1
c = 15.5518 (11) Å	T = 295 K
β = 90.766 (7)°	Prismatic, dark brown
V = 977.4 (1) Å^3	0.10 × 0.10 × 0.08 mm

Data collection

Enraf-Nonius CAD-4 diffractometer	Rint = 0.030
ω/2θ scans	θmax = 74.3°
Absorption correction: empirical (using intensity measurements) via ψ scans (fair, 1990)	h = 0→6
Tmin = 0.239, Tmax = 0.301	k = −16→0
2330 measured reflections	l = −19→19
1979 independent reflections	3 standard reflections every 120 min
1662 reflections with I > 2σ(I)	intensity decay: 0.1%

Refinement

Refinement on F	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.045	Calculated w = 1/[σ^2(F) + (0.02*F)^2 + 0.64]
wR(F^2) = 0.057	(Δ/σ)max < 0.001
S = 1.00	Δρmax = 0.57 e Å^−3
1662 reflections	Δρmin = −1.25 e Å^−3
106 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu	0	0	0	0.0353 (7)
O	−0.190 (1)	0.0171 (5)	0.1084 (3)	0.039 (2)
N	−0.285 (1)	0.0869 (5)	−0.0563 (4)	0.043 (3)
Br1	−0.3444 (2)	−0.12947 (8)	0.25300 (6)	0.0630 (5)
Br2	0.3506 (3)	0.13249 (9)	0.44724 (6)	0.1253 (9)
Br3	0.2163 (2)	0.19955 (6)	0.09062 (5)	0.0632 (5)
C1	−0.064 (2)	0.0410 (6)	0.1815 (4)	0.041 (3)
C2	−0.109 (2)	−0.0136 (6)	0.2575 (5)	0.051 (4)
C3	0.008 (2)	0.0129 (6)	0.3367 (5)	0.071 (5)
C4	0.189 (2)	0.0944 (7)	0.3396 (5)	0.075 (5)
C5	0.255 (2)	0.1484 (6)	0.2671 (5)	0.062 (4)
C6	0.128 (2)	0.1209 (6)	0.1902 (5)	0.044 (4)
H3	−0.037	−0.024	0.387	0.0583*
H5	0.382	0.204	0.270	0.0519*
H11	−0.423	0.043	−0.081	0.0557*
H12	−0.208	0.121	−0.094	0.0557*
H13	−0.367	0.129	−0.023	0.0557*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu	0.0353 (7)	0.0350 (7)	0.0229 (6)	−0.0016 (6)	−0.0013 (5)	−0.0016 (6)
O	0.039 (2)	0.058 (3)	0.025 (2)	−0.002 (2)	0.000 (2)	−0.002 (2)
N	0.043 (3)	0.044 (3)	0.033 (3)	0.003 (3)	−0.004 (3)	0.000 (3)
Br1	0.0630 (5)	0.0541 (5)	0.0530 (5)	−0.0137 (4)	−0.0038 (4)	0.0136 (4)
Br2	0.1253 (9)	0.0643 (6)	0.0361 (4)	−0.0043 (6)	−0.0290 (5)	−0.0056 (4)
Br3	0.0632 (5)	0.0399 (4)	0.0322 (3)	−0.0017 (4)	0.0053 (3)	0.0029 (3)
C1	0.041 (3)	0.042 (4)	0.021 (3)	0.007 (3)	0.003 (3)	0.000 (3)
C2	0.051 (4)	0.039 (4)	0.029 (3)	0.007 (3)	−0.000 (3)	0.004 (3)
C3	0.071 (5)	0.044 (4)	0.023 (3)	0.006 (4)	0.003 (3)	−0.002 (3)
C4	0.075 (5)	0.047 (4)	0.026 (3)	0.007 (4)	−0.012 (3)	−0.005 (3)
C5	0.062 (4)	0.035 (4)	0.033 (3)	−0.002 (4)	−0.006 (3)	−0.005 (3)
C6	0.044 (4)	0.040 (4)	0.031 (3)	0.004 (3)	0.001 (3)	−0.002 (3)

Geometric parameters (Å, º)

Cu—O	1.943 (5)	N—H13	0.851
Cu—N	1.977 (6)	C1—C2	1.40 (1)
Cu—Br3	3.129 (1)	C1—C6	1.40 (1)
Br1—C2	1.888 (8)	C2—C3	1.39 (1)
Br2—C4	1.903 (8)	C3—C4	1.38 (1)
Br3—C6	1.909 (7)	C3—H3	0.95
O—C1	1.322 (8)	C4—C5	1.37 (1)
N—H11	0.956	C5—C6	1.38 (1)
N—H12	0.822	C5—H5	0.95
N—Cu—O	89.1 (2)	Br1—C2—C3	117.9 (6)
N—Cu—O^i	90.9 (2)	C1—C2—C3	123.7 (7)
Br3—Cu—N	87.1 (2)	C2—C3—C4	118.1 (7)
Br3—Cu—O	70.9 (2)	C2—C3—H3	121.1
Cu—O—C1	123.7 (4)	C4—C3—H3	120.8
Cu—N—H11	108.2	Br2—C4—C3	118.9 (6)
Cu—N—H12	107.5	Br2—C4—C5	119.5 (7)
Cu—N—H13	115.2	C3—C4—C5	121.6 (7)
H11—N—H12	110.7	C4—C5—C6	118.3 (8)
H11—N—H13	107.8	C4—C5—H5	120.8
H12—N—H13	107.4	C6—C5—H5	120.9
O—C1—C2	122.1 (7)	Br3—C6—C1	118.4 (5)
O—C1—C6	123.8 (6)	Br3—C6—C5	117.5 (6)
C2—C1—C6	114.1 (6)	C1—C6—C5	124.1 (7)
Br1—C2—C1	118.5 (5)
N—Cu—O—C1	−132.9 (6)	C2—C1—C6—Br3	178.6 (6)
O—Cu—N—H11	−95.7	Br1—C2—C3—C4	177.1 (7)
O—Cu—N—H12	144.7	C1—C2—C3—H3	176.5
O—Cu—N—H13	25.0	C2—C3—C4—Br2	179.8 (6)
Cu—O—C1—C2	−130.9 (6)	H3—C3—C4—C5	−179.9
Cu—O—C1—C6	48.5 (1)	Br2—C4—C5—C6	−178.1 (6)
O—C1—C2—C3	−176.1 (7)	C3—C4—C5—H5	−179.4
C6—C1—C2—Br1	−175.7 (6)	C4—C5—C6—Br3	178.4 (6)
O—C1—C6—C5	177.9 (7)	H5—C5—C6—C1	−179.0 (8)

Symmetry code: (i) −x, −y, −z.