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In the binuclear centrosymmetric title compound, [Cu2Br4(C6H7NO2)2], two 4-methoxy­pyridine N-oxide ligands bridge two Cu atoms, conferring a square-planar geometry on Cu. Hydrogen bonds of the C—H...Br type lead to the formation of a sheet structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045326/ng2142sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045326/ng2142Isup2.hkl
Contains datablock I

CCDC reference: 275375

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.014 Å
  • R factor = 0.068
  • wR factor = 0.153
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.296 0.565 Tmin and Tmax expected: 0.227 0.525 RR = 1.214 Please check that your absorption correction is appropriate. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.18 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.93 PLAT213_ALERT_2_C Atom O1 has ADP max/min Ratio ............. 3.60 prola PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.929 Tmax scaled 0.525 Tmin scaled 0.275
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Bis(µ-4-methoxypyridine N-oxide-κ2O:O)bis[dibromocopper(II)] top
Crystal data top
[Cu2Br4(C6H7NO2)2]F(000) = 660
Mr = 696.97Dx = 2.450 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1100 reflections
a = 12.102 (3) Åθ = 2.6–24.9°
b = 10.054 (3) ŵ = 10.73 mm1
c = 7.767 (2) ÅT = 298 K
β = 90.962 (4)°Prism, red
V = 944.9 (4) Å30.15 × 0.12 × 0.06 mm
Z = 2
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
1664 independent reflections
Radiation source: fine-focus sealed tube1391 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.081
φ and ω scansθmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1414
Tmin = 0.296, Tmax = 0.565k = 118
4667 measured reflectionsl = 99
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)] = 0.068Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.153H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2)]
where P = (Fo2 + 2Fc2)/3
1664 reflections(Δ/σ)max = 0.001
110 parametersΔρmax = 1.18 e Å3
6 restraintsΔρmin = 0.90 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
Cu10.57818 (9)0.57752 (11)0.13950 (15)0.0254 (4)
Br20.77071 (9)0.58993 (11)0.16952 (14)0.0377 (4)
Br10.53360 (9)0.68205 (11)0.39793 (13)0.0376 (4)
N10.3333 (6)0.5637 (7)0.1655 (9)0.0232 (18)
C10.2825 (8)0.4740 (10)0.2679 (12)0.030 (2)
H40.31150.38890.28150.036*
O10.4236 (5)0.5264 (7)0.0789 (8)0.0279 (15)
C30.1451 (7)0.6368 (10)0.3307 (11)0.023 (2)
O20.0513 (6)0.6635 (7)0.4099 (9)0.044 (2)
C50.2945 (7)0.6877 (9)0.1470 (11)0.023 (2)
H10.33090.74760.07650.027*
C20.1884 (8)0.5098 (11)0.3511 (12)0.033 (2)
H30.15310.44880.42150.039*
C60.0010 (11)0.7900 (12)0.3837 (15)0.050 (3)
H5A0.04960.85850.42590.075*
H6B0.06740.79360.44450.075*
H7C0.01330.80330.26290.075*
C40.2025 (8)0.7265 (10)0.2301 (12)0.029 (2)
H20.17770.81370.21970.035*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0218 (7)0.0233 (7)0.0313 (7)0.0013 (5)0.0060 (5)0.0102 (5)
Br20.0252 (7)0.0423 (7)0.0456 (7)0.0044 (5)0.0013 (5)0.0066 (5)
Br10.0373 (7)0.0385 (7)0.0373 (6)0.0043 (5)0.0071 (5)0.0173 (5)
N10.022 (5)0.022 (5)0.026 (4)0.002 (3)0.004 (3)0.009 (3)
C10.041 (6)0.019 (5)0.030 (5)0.001 (5)0.011 (4)0.006 (4)
O10.014 (3)0.032 (4)0.039 (4)0.003 (3)0.015 (3)0.014 (3)
C30.016 (5)0.034 (6)0.021 (5)0.007 (4)0.001 (4)0.006 (4)
O20.026 (4)0.048 (5)0.059 (5)0.009 (4)0.011 (4)0.005 (4)
C50.023 (5)0.016 (5)0.029 (5)0.002 (4)0.011 (4)0.000 (4)
C20.033 (6)0.034 (7)0.032 (5)0.008 (5)0.011 (4)0.004 (5)
C60.050 (3)0.050 (3)0.050 (3)0.0007 (10)0.0010 (10)0.0004 (10)
C40.029 (6)0.024 (6)0.034 (5)0.008 (4)0.003 (4)0.001 (4)
Geometric parameters (Å, º) top
Cu1—O11.989 (6)C3—C41.387 (13)
Cu1—O1i1.992 (6)C3—C21.389 (13)
Cu1—Br12.3368 (15)O2—C61.424 (12)
Cu1—Br22.3411 (16)C5—C41.353 (12)
N1—C51.339 (11)C5—H10.9300
N1—O11.346 (9)C2—H30.9300
N1—C11.356 (12)C6—H5A0.9600
C1—C21.367 (13)C6—H6B0.9600
C1—H40.9300C6—H7C0.9600
O1—Cu1i1.992 (6)C4—H20.9300
C3—O21.328 (11)
O1—Cu1—O1i70.5 (3)C4—C3—C2118.1 (9)
O1—Cu1—Br195.15 (17)C3—O2—C6118.7 (9)
O1i—Cu1—Br1165.46 (18)N1—C5—C4120.4 (9)
O1—Cu1—Br2165.45 (18)N1—C5—H1119.8
O1i—Cu1—Br296.27 (18)C4—C5—H1119.8
Br1—Cu1—Br297.71 (5)C1—C2—C3120.2 (9)
C5—N1—O1119.5 (7)C1—C2—H3119.9
C5—N1—C1121.4 (8)C3—C2—H3119.9
O1—N1—C1119.1 (8)O2—C6—H5A109.5
N1—C1—C2119.4 (9)O2—C6—H6B109.5
N1—C1—H4120.3H5A—C6—H6B109.5
C2—C1—H4120.3O2—C6—H7C109.5
N1—O1—Cu1125.3 (5)H5A—C6—H7C109.5
N1—O1—Cu1i125.1 (5)H6B—C6—H7C109.5
Cu1—O1—Cu1i109.5 (3)C5—C4—C3120.4 (9)
O2—C3—C4124.8 (9)C5—C4—H2119.8
O2—C3—C2117.1 (9)C3—C4—H2119.8
C5—N1—C1—C21.5 (14)Br2—Cu1—O1—Cu1i25.5 (10)
O1—N1—C1—C2177.5 (8)C4—C3—O2—C63.9 (14)
C5—N1—O1—Cu175.9 (9)C2—C3—O2—C6176.3 (8)
C1—N1—O1—Cu1105.0 (8)O1—N1—C5—C4178.7 (8)
C5—N1—O1—Cu1i99.3 (8)C1—N1—C5—C40.3 (14)
C1—N1—O1—Cu1i79.7 (9)N1—C1—C2—C30.0 (15)
O1i—Cu1—O1—N1175.9 (9)O2—C3—C2—C1177.6 (9)
Br1—Cu1—O1—N16.6 (7)C4—C3—C2—C12.6 (14)
Br2—Cu1—O1—N1158.6 (6)N1—C5—C4—C32.3 (14)
O1i—Cu1—O1—Cu1i0.0O2—C3—C4—C5176.4 (9)
Br1—Cu1—O1—Cu1i177.5 (3)C2—C3—C4—C53.7 (14)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H1···Br1ii0.932.923.744 (9)148
C6—H6B···Br2iii0.962.903.790 (12)156
Symmetry codes: (ii) x, y+3/2, z1/2; (iii) x1, y+3/2, z+1/2.
 

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