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In the title compound, [Cu2(CH3CO2)4(H2O)2]·2C11H6N2O, the dinuclear copper complex lies on a center of symmetry located midway between the two Cu atoms. The two Cu atoms are bridged by four acetate groups. The coordinated water mol­ecules interact with the C11H6N2O molecules and bridging acetate ligands by hydrogen bonds, giving rise to a linear chain structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804001898/fl6082sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804001898/fl6082Isup2.hkl
Contains datablock I

CCDC reference: 236019

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.050
  • wR factor = 0.114
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl .... -P 2ya PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1W = 5.38 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.01(3), Rep 2.010(10) ...... 3.00 su-Rat H1# -N1 1.555 1.555
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H28 Cu2 N4 O12 Atom count from _chemical_formula_moiety:C30 H40 Cu2 N8 O14
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 6 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 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); 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.

Tetra-µ-acetato-bis[aquacopper(II)]–4,5-diazafluoren-9-one (1/2) top
Crystal data top
[Cu2(C2H3O2)4(H2O)2]·2C11H6N2OF(000) = 780
Mr = 763.64Dx = 1.591 Mg m3
Monoclinic, P21/aMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yaCell parameters from 8182 reflections
a = 7.4661 (3) Åθ = 2.5–27.7°
b = 25.951 (1) ŵ = 1.40 mm1
c = 8.2342 (3) ÅT = 298 K
β = 92.604 (1)°Wedge, blue
V = 1593.7 (1) Å30.32 × 0.24 × 0.21 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
3753 independent reflections
Radiation source: fine-focus sealed tube3120 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
φ and ω scansθmax = 28.2°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.574, Tmax = 0.746k = 3333
17996 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)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.114H atoms treated by a mixture of independent and constrained refinement
S = 1.12 w = 1/[σ2(Fo2) + (0.0593P)2]
where P = (Fo2 + 2Fc2)/3
3753 reflections(Δ/σ)max = 0.001
227 parametersΔρmax = 0.39 e Å3
2 restraintsΔρmin = 0.60 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.65362 (4)0.52446 (1)0.50035 (4)0.0292 (1)
O10.5214 (3)0.5801 (1)0.6030 (3)0.041 (1)
O20.2585 (3)0.5392 (1)0.6011 (3)0.039 (1)
O30.5618 (3)0.5494 (1)0.2866 (2)0.045 (1)
O40.3007 (3)0.5072 (1)0.2847 (2)0.042 (1)
O50.8710 (6)0.7722 (2)0.0983 (5)0.138 (2)
O1w0.9005 (3)0.5662 (1)0.5040 (3)0.044 (1)
N10.9394 (4)0.6184 (1)0.2056 (3)0.048 (1)
N21.0484 (4)0.7092 (1)0.4253 (4)0.055 (1)
C10.3567 (4)0.5781 (1)0.6279 (3)0.034 (1)
C20.2713 (4)0.6255 (1)0.6932 (4)0.045 (1)
C30.4127 (4)0.5365 (1)0.2228 (3)0.035 (1)
C40.3639 (5)0.5581 (1)0.0566 (4)0.050 (1)
C50.8870 (5)0.5857 (2)0.0857 (5)0.061 (1)
C60.8390 (6)0.6001 (2)0.0703 (6)0.077 (1)
C70.8394 (6)0.6510 (2)0.1102 (5)0.077 (1)
C80.8922 (5)0.6858 (2)0.0085 (4)0.056 (1)
C90.9074 (6)0.7433 (2)0.0133 (5)0.076 (1)
C100.9718 (5)0.7571 (1)0.1805 (5)0.058 (1)
C111.0104 (6)0.8035 (2)0.2568 (7)0.077 (1)
C121.0679 (6)0.8018 (2)0.4167 (7)0.079 (1)
C131.0858 (5)0.7552 (2)0.4941 (5)0.072 (1)
C140.9925 (4)0.7118 (1)0.2705 (4)0.042 (1)
C150.9419 (4)0.6675 (1)0.1633 (4)0.040 (1)
H1w10.915 (5)0.585 (1)0.423 (3)0.07 (1)*
H1w20.993 (3)0.549 (1)0.532 (4)0.04 (1)*
H2a0.36040.64580.75170.067*
H2b0.17940.61580.76510.067*
H2c0.21940.64540.60480.067*
H4a0.31010.53160.01060.074*
H4b0.47000.57060.00800.074*
H4c0.28040.58600.06650.074*
H50.88300.55080.11070.074*
H60.80660.57540.14800.093*
H70.80500.66190.21460.092*
H110.99770.83460.20150.093*
H121.09470.83210.47280.094*
H131.12700.75540.60240.087*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0275 (2)0.0286 (2)0.0311 (2)0.0016 (1)0.0025 (1)0.0008 (1)
O10.034 (1)0.031 (1)0.056 (1)0.000 (1)0.002 (1)0.008 (1)
O20.033 (1)0.035 (1)0.049 (1)0.001 (1)0.002 (1)0.009 (1)
O30.040 (1)0.055 (1)0.038 (1)0.005 (1)0.007 (1)0.016 (1)
O40.044 (1)0.047 (1)0.034 (1)0.007 (1)0.008 (1)0.009 (1)
O50.188 (5)0.112 (3)0.109 (3)0.017 (3)0.028 (3)0.069 (3)
O1w0.033 (1)0.046 (1)0.052 (1)0.005 (1)0.005 (1)0.014 (1)
N10.050 (2)0.043 (2)0.050 (2)0.007 (1)0.004 (1)0.001 (1)
N20.058 (2)0.051 (2)0.056 (2)0.003 (1)0.006 (1)0.006 (1)
C10.040 (2)0.031 (1)0.031 (1)0.006 (1)0.005 (1)0.001 (1)
C20.051 (2)0.036 (2)0.048 (2)0.010 (1)0.002 (2)0.006 (1)
C30.042 (2)0.034 (2)0.030 (1)0.007 (1)0.001 (1)0.000 (1)
C40.050 (2)0.062 (2)0.036 (2)0.001 (2)0.007 (1)0.014 (2)
C50.056 (2)0.059 (2)0.070 (3)0.015 (2)0.014 (2)0.015 (2)
C60.059 (3)0.110 (4)0.065 (3)0.024 (2)0.012 (2)0.034 (3)
C70.060 (2)0.132 (4)0.038 (2)0.005 (3)0.003 (2)0.002 (2)
C80.046 (2)0.075 (3)0.048 (2)0.006 (2)0.001 (2)0.014 (2)
C90.074 (3)0.078 (3)0.074 (3)0.014 (2)0.001 (2)0.039 (3)
C100.049 (2)0.045 (2)0.078 (3)0.008 (2)0.008 (2)0.018 (2)
C110.067 (3)0.040 (2)0.127 (4)0.011 (2)0.024 (3)0.017 (2)
C120.061 (3)0.053 (2)0.122 (4)0.007 (2)0.021 (3)0.027 (3)
C130.063 (2)0.078 (3)0.076 (3)0.012 (2)0.002 (2)0.025 (2)
C140.035 (2)0.039 (2)0.054 (2)0.001 (1)0.004 (1)0.007 (1)
C150.032 (2)0.047 (2)0.040 (2)0.002 (1)0.003 (1)0.005 (1)
Geometric parameters (Å, º) top
Cu1—O11.963 (2)C8—C91.497 (6)
Cu1—O2i1.976 (2)C9—C101.481 (6)
Cu1—O31.969 (2)C10—C111.383 (6)
Cu1—O4i1.967 (2)C10—C141.395 (4)
Cu1—O1w2.137 (2)C11—C121.367 (6)
Cu1—Cu1i2.6214 (6)C12—C131.371 (6)
O1—C11.257 (3)C14—C151.488 (4)
O2—C11.262 (3)O1W—H1w10.84 (1)
O3—C31.255 (4)O1W—H1w20.84 (1)
O4—C31.256 (4)C2—H2a0.96
O5—C91.207 (4)C2—H2b0.96
N1—C151.320 (4)C2—H2c0.96
N1—C51.346 (4)C4—H4a0.96
N2—C141.324 (4)C4—H4b0.96
N2—C131.344 (4)C4—H4c0.96
C1—C21.497 (4)C5—H50.93
C3—C41.508 (4)C6—H60.93
C5—C61.369 (6)C7—H70.93
C6—C71.362 (6)C11—H110.93
C7—C81.375 (6)C12—H120.93
C8—C151.395 (4)C13—H130.93
O1—Cu1—O2i168.6 (1)C11—C12—C13119.8 (4)
O1—Cu1—O388.9 (1)N2—C13—C12124.9 (4)
O1—Cu1—O4i89.4 (1)N2—C14—C10125.2 (3)
O1—Cu1—O1w94.1 (1)N2—C14—C15126.4 (3)
O2i—Cu1—O390.3 (1)C10—C14—C15108.4 (3)
O2i—Cu1—O4i89.1 (1)N1—C15—C8124.3 (3)
O2i—Cu1—O1w97.3 (1)N1—C15—C14126.5 (3)
O3—Cu1—O4i168.7 (1)C8—C15—C14109.2 (3)
O3—Cu1—O1w96.4 (1)Cu1—O1w—H1w1115 (3)
O4i—Cu1—O1w94.9 (1)Cu1—O1w—H1w2116 (2)
C1—O1—Cu1123.7 (2)H1w1—O1w—H1w2113 (4)
C1—O2—Cu1i122.8 (2)C1—C2—H2a109.5
C3—O3—Cu1123.5 (2)C1—C2—H2b109.5
C3—O4—Cu1i121.8 (2)H2a—C2—H2b109.5
C15—N1—C5114.9 (3)C1—C2—H2c109.5
C14—N2—C13114.4 (3)H2a—C2—H2c109.5
O1—C1—O2124.7 (3)H2b—C2—H2c109.5
O1—C1—C2117.4 (3)C3—C4—H4a109.5
O2—C1—C2117.9 (3)C3—C4—H4b109.5
O3—C3—O4125.9 (3)H4a—C4—H4b109.5
O3—C3—C4117.0 (3)C3—C4—H4c109.5
O4—C3—C4117.1 (3)H4a—C4—H4c109.5
N1—C5—C6124.8 (4)H4b—C4—H4c109.5
C7—C6—C5119.1 (4)N1—C5—H5117.6
C6—C7—C8118.0 (4)C6—C5—H5117.6
C7—C8—C15118.8 (4)C7—C6—H6120.4
C7—C8—C9133.8 (4)C5—C6—H6120.4
C15—C8—C9107.4 (3)C6—C7—H7121.0
O5—C9—C10127.6 (5)C8—C7—H7121.0
O5—C9—C8125.8 (5)C12—C11—H11121.3
C10—C9—C8106.6 (3)C10—C11—H11121.3
C11—C10—C14118.5 (4)C11—C12—H12120.1
C11—C10—C9133.2 (4)C13—C12—H12120.1
C14—C10—C9108.3 (3)N2—C13—H13117.5
C12—C11—C10117.3 (4)C12—C13—H13117.5
O4i—Cu1—O1—C188.0 (2)C15—C8—C9—C100.9 (4)
O3—Cu1—O1—C180.8 (2)O5—C9—C10—C110.9 (8)
O2i—Cu1—O1—C15.5 (6)C8—C9—C10—C11179.9 (4)
O1w—Cu1—O1—C1177.1 (2)O5—C9—C10—C14178.5 (5)
Cu1i—Cu1—O1—C12.8 (2)C8—C9—C10—C140.5 (4)
O1—Cu1—O3—C385.4 (2)C14—C10—C11—C120.4 (6)
O4i—Cu1—O3—C33.8 (6)C9—C10—C11—C12179.7 (4)
O2i—Cu1—O3—C383.2 (2)C10—C11—C12—C130.3 (6)
O1w—Cu1—O3—C3179.4 (2)C14—N2—C13—C120.8 (6)
Cu1i—Cu1—O3—C31.0 (2)C11—C12—C13—N21.0 (7)
Cu1—O1—C1—O25.1 (4)C13—N2—C14—C100.0 (5)
Cu1—O1—C1—C2174.5 (2)C13—N2—C14—C15179.9 (3)
Cu1i—O2—C1—O14.3 (4)C11—C10—C14—N20.6 (5)
Cu1i—O2—C1—C2175.2 (2)C9—C10—C14—N2179.9 (3)
Cu1—O3—C3—O41.2 (4)C11—C10—C14—C15179.5 (3)
Cu1—O3—C3—C4178.7 (2)C9—C10—C14—C150.0 (4)
Cu1i—O4—C3—O30.5 (4)C5—N1—C15—C81.0 (5)
Cu1i—O4—C3—C4179.4 (2)C5—N1—C15—C14179.5 (3)
C15—N1—C5—C60.3 (5)C7—C8—C15—N11.0 (5)
N1—C5—C6—C71.5 (6)C9—C8—C15—N1177.9 (3)
C5—C6—C7—C81.4 (6)C7—C8—C15—C14179.7 (3)
C6—C7—C8—C150.3 (6)C9—C8—C15—C140.9 (4)
C6—C7—C8—C9178.8 (4)N2—C14—C15—N12.0 (5)
C7—C8—C9—O50.4 (8)C10—C14—C15—N1178.1 (3)
C15—C8—C9—O5178.2 (5)N2—C14—C15—C8179.3 (3)
C7—C8—C9—C10179.5 (4)C10—C14—C15—C80.5 (4)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···N10.84 (1)2.01 (1)2.834 (3)170 (4)
O1w—H1w2···O2ii0.84 (1)2.06 (2)2.843 (3)156 (3)
Symmetry code: (ii) x+1, y, z.
 

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