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The Cu atom in [Cu(C10H8N2)2(H2O)4](C12H6O4)·3H2O exists in a trans-N2O4 octahedral coordination polyhedron that is formed by the N atoms of two 4,4'-bi­pyridine heterocycles and the O atoms of four water mol­ecules. The carboxyl­ate groups of the centrosymmetric anions interact indirectly with the Cu atoms through the coordinated water mol­ecules. The cations and anions are linked by hydrogen bonds into a network motif. The Cu atom lies at a site of 2 symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015290/lh6079sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015290/lh6079Isup2.hkl
Contains datablock I

CCDC reference: 221636

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.042
  • wR factor = 0.120
  • Data-to-parameter ratio = 15.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry
Yellow Alert Alert Level C:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _reflns_number_total 3768 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3977 Completeness (_total/calc) 94.74% Alert C: < 95% complete
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Triaquabis(4,4'-bipyridine)copper(II) 2,6-naphthalenedicarboxylate tetrahydrate' top
Crystal data top
[Cu(C10H8N2)2(H2O)4](C12H6O4)·3H2OF(000) = 1492
Mr = 716.19Dx = 1.49 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 2701 reflections
a = 7.4063 (5) Åθ = 2.8–24.7°
b = 18.157 (1) ŵ = 0.75 mm1
c = 23.801 (2) ÅT = 298 K
V = 3200.7 (4) Å3Plate, blue
Z = 40.36 × 0.10 × 0.06 mm
Data collection top
Bruker AXS area-detector
diffractometer
3768 independent reflections
Radiation source: fine-focus sealed tube2292 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.045
φ and ω scansθmax = 28.3°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 98
Tmin = 0.677, Tmax = 0.914k = 2417
17912 measured reflectionsl = 3031
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120H-atom parameters constrained
S = 0.91 w = 1/[σ2(Fo2) + (0.0734P)2]
where P = (Fo2 + 2Fc2)/3
3768 reflections(Δ/σ)max = 0.001
240 parametersΔρmax = 0.67 e Å3
7 restraintsΔρmin = 0.52 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.50000.24374 (2)0.25000.0310 (1)
O10.0315 (2)0.0050 (1)0.1277 (1)0.0501 (5)
O20.2467 (2)0.0395 (1)0.1861 (1)0.0590 (5)
O1w0.50000.1124 (2)0.25000.0620 (8)
O2w0.7707 (3)0.2414 (1)0.2496 (1)0.0623 (6)
O3w0.50000.3790 (1)0.25000.0464 (6)
O4w0.1802 (4)0.0533 (2)0.2139 (1)0.103 (1)
O5w0.50000.1164 (2)0.25000.079 (1)
N10.5065 (2)0.2469 (1)0.3373 (1)0.0315 (4)
N20.5049 (3)0.2676 (1)0.6348 (1)0.0463 (6)
C10.5615 (4)0.3073 (1)0.3648 (1)0.0380 (6)
C20.5619 (4)0.3127 (1)0.4223 (1)0.0373 (6)
C30.5073 (3)0.2537 (1)0.4553 (1)0.0301 (5)
C40.4542 (3)0.1903 (1)0.4265 (1)0.0338 (5)
C50.4542 (3)0.1895 (1)0.3691 (1)0.0354 (6)
C60.4624 (4)0.3252 (1)0.6023 (1)0.0482 (7)
C70.4614 (3)0.3233 (1)0.5446 (1)0.0398 (6)
C80.5051 (3)0.2582 (1)0.5169 (1)0.0303 (5)
C90.5471 (3)0.1982 (1)0.5509 (1)0.0357 (6)
C100.5470 (4)0.2058 (1)0.6080 (1)0.0435 (6)
C110.3317 (3)0.0108 (1)0.0924 (1)0.0324 (5)
C120.2785 (3)0.0043 (1)0.0378 (1)0.0336 (5)
C130.4066 (3)0.0005 (1)0.0072 (1)0.0311 (5)
C140.6447 (3)0.0055 (1)0.0639 (1)0.0353 (5)
C150.5181 (3)0.0111 (1)0.1053 (1)0.0360 (5)
C160.1917 (3)0.0182 (1)0.1388 (1)0.0345 (5)
H1w10.5860.0880.2630.074*
H2w10.8210.2340.2170.075*
H2w20.8270.2350.2810.075*
H3w10.5720.4070.2320.056*
H4w10.1260.0300.1880.123*
H4w20.1640.0330.2460.123*
H5w10.4250.0920.2300.095*
H10.60140.34740.34390.046*
H20.59890.35630.43930.045*
H40.41880.14870.44640.041*
H50.41590.14690.35100.043*
H60.43170.36920.61990.058*
H70.43180.36530.52420.048*
H90.57510.15300.53470.043*
H100.57850.16500.62960.052*
H120.15580.00300.02950.040*
H140.76650.00500.07340.042*
H150.55480.01530.14250.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0275 (2)0.0451 (3)0.0206 (2)0.0000.0001 (2)0.000
O10.035 (1)0.072 (1)0.044 (1)0.008 (1)0.005 (1)0.007 (1)
O20.044 (1)0.099 (2)0.034 (1)0.008 (1)0.004 (1)0.016 (1)
O1w0.078 (2)0.047 (2)0.061 (2)0.0000.009 (2)0.000
O2w0.043 (1)0.106 (2)0.038 (1)0.001 (1)0.001 (1)0.002 (1)
O3w0.060 (2)0.043 (1)0.036 (1)0.0000.014 (1)0.000
O4w0.110 (2)0.142 (3)0.056 (2)0.064 (2)0.021 (2)0.019 (2)
O5w0.076 (2)0.056 (2)0.106 (3)0.0000.042 (2)0.000
N10.031 (1)0.038 (1)0.026 (1)0.002 (1)0.001 (1)0.002 (1)
N20.063 (2)0.048 (1)0.027 (1)0.002 (1)0.001 (1)0.002 (1)
C10.046 (2)0.038 (1)0.030 (1)0.007 (1)0.001 (1)0.006 (1)
C20.049 (2)0.032 (1)0.030 (1)0.007 (1)0.003 (1)0.001 (1)
C30.030 (1)0.034 (1)0.027 (1)0.002 (1)0.002 (1)0.002 (1)
C40.043 (2)0.029 (1)0.029 (1)0.004 (1)0.000 (1)0.004 (1)
C50.043 (2)0.032 (1)0.031 (1)0.004 (1)0.004 (1)0.002 (1)
C60.067 (2)0.041 (1)0.036 (1)0.005 (1)0.001 (1)0.010 (1)
C70.054 (2)0.035 (1)0.031 (1)0.005 (1)0.000 (1)0.001 (1)
C80.031 (1)0.033 (1)0.027 (1)0.002 (1)0.000 (1)0.000 (1)
C90.045 (2)0.032 (1)0.031 (1)0.001 (1)0.001 (1)0.001 (1)
C100.059 (2)0.041 (1)0.031 (1)0.002 (1)0.004 (1)0.009 (1)
C110.037 (1)0.026 (1)0.034 (1)0.001 (1)0.003 (1)0.001 (1)
C120.035 (1)0.029 (1)0.037 (1)0.000 (1)0.002 (1)0.001 (1)
C130.032 (1)0.025 (1)0.036 (1)0.000 (1)0.001 (1)0.001 (1)
C140.033 (1)0.038 (1)0.035 (1)0.001 (1)0.003 (1)0.001 (1)
C150.040 (2)0.038 (1)0.030 (1)0.000 (1)0.002 (1)0.001 (1)
C160.038 (2)0.035 (1)0.031 (1)0.001 (1)0.003 (1)0.001 (1)
Geometric parameters (Å, º) top
Cu1—O1w2.385 (3)C12—C131.434 (3)
Cu1—O2w2.005 (2)C13—C14ii1.406 (3)
Cu1—O2wi2.005 (2)C13—C13ii1.425 (4)
Cu1—O3w2.457 (3)C14—C151.363 (3)
Cu1—N12.079 (2)C14—C13ii1.406 (3)
Cu1—N1i2.079 (2)O1w—H1w10.84
O1—C161.239 (3)O2w—H2w10.87
O2—C161.259 (3)O2w—H2w20.86
N1—C11.341 (3)O3w—H3w10.85
N1—C51.345 (3)O4w—H4w10.85
N2—C101.327 (3)O4w—H4w20.85
N2—C61.339 (3)O5w—H5w10.85
C1—C21.372 (3)C1—H10.93
C2—C31.388 (3)C2—H20.93
C3—C41.396 (3)C4—H40.93
C3—C81.470 (3)C5—H50.93
C4—C51.366 (3)C6—H60.93
C6—C71.375 (3)C7—H70.93
C7—C81.392 (3)C9—H90.93
C8—C91.392 (3)C10—H100.93
C9—C101.367 (3)C12—H120.93
C11—C121.362 (3)C14—H140.93
C11—C151.414 (3)C15—H150.93
C11—C161.520 (3)
O1w—Cu1—O3w180.0C14ii—C13—C13ii119.6 (2)
O1w—Cu1—O2w88.8 (1)C14ii—C13—C12122.9 (2)
O1w—Cu1—O2wi88.8 (1)C13ii—C13—C12117.5 (2)
O1w—Cu1—N191.6 (1)C15—C14—C13ii120.8 (2)
O1w—Cu1—N1i91.6 (1)C14—C15—C11121.0 (2)
O2w—Cu1—O2wi177.6 (1)O1—C16—O2124.0 (2)
O2w—Cu1—O3w91.2 (1)O1—C16—C11118.8 (2)
O2w—Cu1—N189.0 (1)O2—C16—C11117.2 (2)
O2w—Cu1—N1i91.1 (1)Cu1—O1w—H1w1122
O2wi—Cu1—O3w91.2 (1)Cu1—O2w—H2w1116
O2wi—Cu1—N191.1 (1)Cu1—O2w—H2w2119
O2wi—Cu1—N1i89.0 (1)H2w1—O2w—H2w2123
O3w—Cu1—N188.4 (1)Cu1—O3w—H3w1126
O3w—Cu1—N1i88.4 (1)H4w1—O4w—H4w2112
N1—Cu1—N1i176.9 (1)N1—C1—H1118.4
C1—N1—C5116.5 (2)C2—C1—H1118.4
C1—N1—Cu1121.2 (1)C1—C2—H2119.7
C5—N1—Cu1122.4 (2)C3—C2—H2119.7
C10—N2—C6116.0 (2)C5—C4—H4120.0
N1—C1—C2123.1 (2)C3—C4—H4120.0
C1—C2—C3120.5 (2)N1—C5—H5118.1
C2—C3—C4116.2 (2)C4—C5—H5118.1
C2—C3—C8121.7 (2)N2—C6—H6118.0
C4—C3—C8122.1 (2)C7—C6—H6118.0
C5—C4—C3119.9 (2)C6—C7—H7120.2
N1—C5—C4123.7 (2)C8—C7—H7120.2
N2—C6—C7124.0 (2)C10—C9—H9120.0
C6—C7—C8119.5 (2)C8—C9—H9120.0
C9—C8—C7116.2 (2)N2—C10—H10117.9
C9—C8—C3122.3 (2)C9—C10—H10117.9
C7—C8—C3121.4 (2)C11—C12—H12119.1
C10—C9—C8119.9 (2)C13—C12—H12119.1
N2—C10—C9124.3 (2)C15—C14—H14119.6
C12—C11—C15119.3 (2)C13ii—C14—H14119.6
C12—C11—C16120.2 (2)C14—C15—H15119.5
C15—C11—C16120.5 (2)C11—C15—H15119.5
C11—C12—C13121.8 (2)
O2w—Cu1—N1—C171.2 (2)C6—C7—C8—C3179.5 (2)
O2wi—Cu1—N1—C1111.2 (2)C2—C3—C8—C9144.7 (2)
O1w—Cu1—N1—C1160.0 (2)C4—C3—C8—C935.6 (3)
O3w—Cu1—N1—C120.0 (2)C2—C3—C8—C735.0 (3)
O2w—Cu1—N1—C5109.7 (2)C4—C3—C8—C7144.7 (2)
O2wi—Cu1—N1—C568.0 (2)C7—C8—C9—C101.2 (3)
O1w—Cu1—N1—C520.9 (2)C3—C8—C9—C10178.5 (2)
O3w—Cu1—N1—C5159.1 (2)C6—N2—C10—C90.8 (4)
C5—N1—C1—C21.6 (3)C8—C9—C10—N21.6 (4)
Cu1—N1—C1—C2177.6 (2)C15—C11—C12—C131.4 (3)
N1—C1—C2—C31.4 (4)C16—C11—C12—C13178.0 (2)
C1—C2—C3—C40.2 (3)C11—C12—C13—C14ii178.5 (2)
C1—C2—C3—C8179.6 (2)C11—C12—C13—C13ii1.0 (3)
C2—C3—C4—C51.4 (3)C13ii—C14—C15—C111.2 (3)
C8—C3—C4—C5178.3 (2)C12—C11—C15—C140.3 (3)
C1—N1—C5—C40.2 (3)C16—C11—C15—C14179.1 (2)
Cu1—N1—C5—C4178.9 (2)C12—C11—C16—O113.0 (3)
C3—C4—C5—N11.3 (4)C15—C11—C16—O1167.6 (2)
C10—N2—C6—C70.3 (4)C12—C11—C16—O2165.3 (2)
N2—C6—C7—C80.6 (4)C15—C11—C16—O214.1 (3)
C6—C7—C8—C90.2 (3)
Symmetry codes: (i) x+1, y, z+1/2; (ii) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O4wi0.841.922.738 (3)165
O2w—H2w1···N2iii0.872.343.202 (3)169
O2w—H2w2···N2iv0.862.403.257 (3)173
O3w—H3w1···O2v0.851.962.799 (2)174
O4w—H4w1···O10.851.952.792 (3)168
O4w—H4w2···O2vi0.852.172.955 (3)153
O5w—H5w1···O20.851.942.790 (2)177
Symmetry codes: (i) x+1, y, z+1/2; (iii) x+3/2, y+1/2, z1/2; (iv) x+1/2, y+1/2, z+1; (v) x+1/2, y+1/2, z; (vi) x, y, z+1/2.
 

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