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The title compound, [Cu(C7H4BrO2)2], is a centrosymmetric mononuclear copper(II) complex. The CuII atom is four-coordinated by four O atoms from two 5-bromo­salicyl­aldehyde ligands, forming a slightly distorted square-planar coordination configuration.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500187X/su6158sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680500187X/su6158Isup2.hkl
Contains datablock I

CCDC reference: 1155515

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.060
  • wR factor = 0.150
  • Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O2 - C7 .. 8.76 su
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O2 .. 6.41 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SMART; data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.

Bis(4-bromo-2-formylphenolato-κ2O,O')copper(II) top
Crystal data top
[Cu(C7H4BrO2)2]F(000) = 446
Mr = 463.56Dx = 2.100 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1600 reflections
a = 16.2360 (16) Åθ = 2.5–23.5°
b = 5.6055 (6) ŵ = 6.95 mm1
c = 8.0914 (8) ÅT = 298 K
β = 95.305 (2)°Block, blue
V = 733.25 (13) Å30.13 × 0.12 × 0.10 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
1658 independent reflections
Radiation source: fine-focus sealed tube1064 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
φ and ω scansθmax = 27.5°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2120
Tmin = 0.427, Tmax = 0.499k = 77
7106 measured reflectionsl = 1010
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)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.150H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.0777P)2]
where P = (Fo2 + 2Fc2)/3
1658 reflections(Δ/σ)max < 0.001
97 parametersΔρmax = 0.88 e Å3
0 restraintsΔρmin = 0.63 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
Br10.07145 (4)0.16185 (14)0.19528 (10)0.0762 (3)
Cu10.50000.00000.00000.0425 (3)
O10.3997 (2)0.1514 (5)0.0199 (5)0.0436 (10)
O20.4618 (3)0.2619 (7)0.1112 (6)0.0665 (13)
C10.3286 (3)0.0757 (9)0.0281 (7)0.0391 (13)
C20.2567 (4)0.2128 (9)0.0090 (7)0.0469 (14)
H20.26050.35550.06650.056*
C30.1816 (4)0.1435 (10)0.0367 (8)0.0518 (15)
H30.13500.23720.00920.062*
C40.1746 (4)0.0687 (11)0.1249 (8)0.0500 (15)
C50.2417 (4)0.2089 (9)0.1599 (7)0.0474 (15)
H50.23600.35110.21690.057*
C60.3194 (3)0.1453 (8)0.1125 (6)0.0371 (12)
C70.3876 (4)0.3027 (9)0.1474 (7)0.0434 (13)
H70.37780.44580.20030.052*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0467 (5)0.0887 (6)0.0960 (7)0.0013 (4)0.0227 (4)0.0156 (4)
Cu10.0466 (6)0.0291 (4)0.0519 (6)0.0008 (4)0.0064 (5)0.0032 (4)
O10.043 (2)0.0257 (17)0.063 (3)0.0007 (15)0.011 (2)0.0083 (16)
O20.074 (4)0.044 (2)0.081 (3)0.002 (2)0.007 (3)0.006 (2)
C10.040 (3)0.029 (2)0.049 (3)0.001 (2)0.004 (3)0.001 (2)
C20.050 (4)0.033 (3)0.057 (4)0.005 (2)0.004 (3)0.000 (2)
C30.044 (4)0.047 (3)0.065 (4)0.010 (3)0.006 (3)0.001 (3)
C40.046 (4)0.044 (3)0.061 (4)0.004 (3)0.009 (3)0.002 (3)
C50.061 (4)0.031 (3)0.050 (4)0.002 (3)0.005 (3)0.001 (2)
C60.040 (3)0.029 (2)0.042 (3)0.001 (2)0.006 (3)0.001 (2)
C70.043 (3)0.037 (3)0.051 (3)0.007 (2)0.010 (3)0.006 (2)
Geometric parameters (Å, º) top
Cu1—O1i1.830 (4)C2—C31.363 (8)
Cu1—O11.830 (4)C2—H20.9300
Cu1—O21.858 (4)C3—C41.397 (8)
Cu1—O2i1.858 (4)C3—H30.9300
Br1—C41.891 (6)C4—C51.352 (9)
O1—C11.321 (6)C5—C61.398 (8)
O2—C71.286 (7)C5—H50.9300
C1—C21.408 (8)C6—C71.424 (8)
C1—C61.429 (7)C7—H70.9300
O1—Cu1—O1i180.00 (12)C2—C3—H3120.1
O1—Cu1—O294.29 (18)C4—C3—H3120.1
O1i—Cu1—O285.71 (18)C5—C4—C3120.0 (6)
O1—Cu1—O2i85.71 (18)C5—C4—Br1119.7 (5)
O1i—Cu1—O2i94.29 (18)C3—C4—Br1120.3 (5)
O2—Cu1—O2i180.0 (4)C4—C5—C6121.6 (5)
C1—O1—Cu1128.3 (3)C4—C5—H5119.2
C7—O2—Cu1127.8 (4)C6—C5—H5119.2
O1—C1—C2119.5 (5)C5—C6—C7119.6 (5)
O1—C1—C6123.5 (5)C5—C6—C1119.3 (5)
C2—C1—C6117.0 (5)C7—C6—C1121.1 (5)
C3—C2—C1122.1 (5)O2—C7—C6125.0 (5)
C3—C2—H2118.9O2—C7—H7117.5
C1—C2—H2118.9C6—C7—H7117.5
C2—C3—C4119.9 (6)
O2—Cu1—O1—C12.3 (5)C3—C4—C5—C61.2 (9)
O2i—Cu1—O1—C1177.7 (5)Br1—C4—C5—C6179.0 (4)
O1—Cu1—O2—C72.3 (5)C4—C5—C6—C7177.9 (5)
O1i—Cu1—O2—C7177.7 (5)C4—C5—C6—C11.4 (8)
Cu1—O1—C1—C2175.6 (4)O1—C1—C6—C5179.3 (5)
Cu1—O1—C1—C62.3 (8)C2—C1—C6—C52.7 (7)
O1—C1—C2—C3179.7 (5)O1—C1—C6—C71.4 (8)
C6—C1—C2—C31.7 (8)C2—C1—C6—C7176.5 (5)
C1—C2—C3—C40.7 (9)Cu1—O2—C7—C62.3 (9)
C2—C3—C4—C52.2 (9)C5—C6—C7—O2179.3 (5)
C2—C3—C4—Br1177.9 (5)C1—C6—C7—O21.5 (9)
Symmetry code: (i) x+1, y, z.
 

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