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The self-assembly of Cu(NO3)2·3H2O and H2L [where H2L is bis­(salicyl­idene)propane-1,3-diamine] generates the title compound, [Cu3L2(NO3)2] or [Cu3(C17H16N2O2)2(NO3)2]. The central CuII ion is located on an inversion centre and is bridged to terminal CuII ions by O atoms belonging to L ligands and NO3 anions, resulting in a trinuclear CuII mol­ecular complex.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807012172/bh2077sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807012172/bh2077Isup2.hkl
Contains datablock I

CCDC reference: 610481

Key indicators

  • Single-crystal X-ray study
  • T = 113 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.049
  • wR factor = 0.095
  • Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalStructure (Rigaku/MSC, 2005); software used to prepare material for publication: SHELXTL (Bruker, 1998).

Bis[µ2-bis(salicylidene)propane-1,3-diaminato- κ4O,N,N',O':κ2O,O']bis(µ2-nitrato-κO:κO')tricopper(II) top
Crystal data top
[Cu3(C17H16N2O2)2(NO3)2]F(000) = 890
Mr = 875.28Dx = 1.773 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71070 Å
Hall symbol: -P 2ybcCell parameters from 4051 reflections
a = 8.897 (3) Åθ = 2.2–27.9°
b = 11.658 (3) ŵ = 2.00 mm1
c = 16.107 (5) ÅT = 113 K
β = 101.038 (5)°Block, blue
V = 1639.7 (8) Å30.10 × 0.04 × 0.04 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
3218 independent reflections
Radiation source: fine-focus sealed tube2858 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
Detector resolution: 7.31 pixels mm-1θmax = 26.0°, θmin = 2.2°
ω scansh = 1010
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 1413
Tmin = 0.825, Tmax = 0.924l = 1919
13271 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.049H-atom parameters constrained
wR(F2) = 0.096 w = 1/[σ2(Fo2) + (0.0233P)2 + 4.2519P]
where P = (Fo2 + 2Fc2)/3
S = 1.11(Δ/σ)max = 0.001
3218 reflectionsΔρmax = 0.83 e Å3
243 parametersΔρmin = 0.58 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0018 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.72320 (5)0.31586 (4)0.05836 (3)0.01300 (15)
Cu20.50000.50000.00000.01269 (18)
O10.6782 (3)0.4258 (2)0.03469 (17)0.0143 (6)
O20.6062 (3)0.4308 (2)0.10639 (16)0.0148 (6)
O30.6453 (3)0.6716 (2)0.03865 (18)0.0200 (6)
O40.4784 (3)0.8069 (2)0.00358 (19)0.0211 (6)
O50.7131 (3)0.8504 (2)0.0518 (2)0.0256 (7)
N10.8876 (3)0.2432 (3)0.0113 (2)0.0136 (7)
N20.7400 (3)0.2203 (3)0.1593 (2)0.0152 (7)
N30.6130 (4)0.7764 (3)0.0298 (2)0.0162 (7)
C10.7806 (4)0.4677 (3)0.0778 (2)0.0127 (8)
C20.7535 (4)0.5710 (3)0.1223 (2)0.0153 (8)
H20.66350.61360.11960.018*
C30.8552 (4)0.6121 (3)0.1702 (2)0.0173 (8)
H30.83310.68140.20110.021*
C40.9902 (4)0.5526 (4)0.1735 (3)0.0183 (9)
H41.06000.58130.20630.022*
C51.0209 (4)0.4523 (3)0.1289 (2)0.0168 (8)
H51.11320.41220.13060.020*
C60.9177 (4)0.4076 (3)0.0804 (2)0.0143 (8)
C70.9581 (4)0.2976 (3)0.0399 (2)0.0144 (8)
H71.04680.26140.05240.017*
C80.9422 (5)0.1258 (3)0.0351 (3)0.0197 (9)
H8A1.04790.11780.02480.024*
H8B0.87700.07050.00220.024*
C90.9418 (4)0.0939 (3)0.1260 (3)0.0184 (9)
H9A1.01280.14570.16330.022*
H9B0.98210.01490.13590.022*
C100.7856 (4)0.0997 (3)0.1514 (3)0.0184 (9)
H10A0.70850.06050.10820.022*
H10B0.79000.05980.20610.022*
C110.7050 (4)0.2517 (3)0.2292 (2)0.0157 (8)
H110.71030.19490.27200.019*
C120.6577 (4)0.3658 (3)0.2493 (2)0.0143 (8)
C130.6185 (4)0.4541 (3)0.1889 (2)0.0136 (8)
C140.5902 (4)0.5643 (3)0.2165 (2)0.0165 (8)
H140.56750.62500.17670.020*
C150.5951 (4)0.5851 (4)0.3018 (3)0.0221 (9)
H150.57920.66100.31990.027*
C160.6229 (5)0.4977 (4)0.3613 (3)0.0237 (10)
H160.62050.51240.41910.028*
C170.6539 (4)0.3894 (4)0.3350 (3)0.0204 (9)
H170.67310.32910.37530.025*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0135 (3)0.0127 (3)0.0127 (3)0.00367 (18)0.00240 (18)0.00142 (19)
Cu20.0116 (3)0.0146 (3)0.0119 (4)0.0034 (3)0.0024 (3)0.0019 (3)
O10.0107 (13)0.0163 (14)0.0164 (15)0.0028 (11)0.0037 (11)0.0030 (11)
O20.0151 (13)0.0166 (14)0.0124 (14)0.0058 (11)0.0018 (11)0.0000 (11)
O30.0203 (15)0.0106 (14)0.0278 (17)0.0018 (11)0.0015 (12)0.0023 (12)
O40.0150 (14)0.0207 (15)0.0245 (17)0.0018 (12)0.0042 (12)0.0001 (13)
O50.0133 (14)0.0191 (15)0.042 (2)0.0046 (12)0.0009 (13)0.0045 (14)
N10.0125 (16)0.0118 (16)0.0147 (17)0.0031 (13)0.0019 (13)0.0008 (13)
N20.0111 (16)0.0159 (17)0.0176 (18)0.0004 (13)0.0005 (13)0.0014 (14)
N30.0173 (18)0.0154 (17)0.0170 (18)0.0000 (14)0.0057 (14)0.0019 (13)
C10.0114 (18)0.017 (2)0.0092 (19)0.0035 (15)0.0015 (15)0.0026 (15)
C20.0136 (19)0.015 (2)0.016 (2)0.0017 (15)0.0009 (16)0.0015 (16)
C30.020 (2)0.016 (2)0.015 (2)0.0027 (17)0.0011 (16)0.0004 (16)
C40.015 (2)0.024 (2)0.016 (2)0.0036 (17)0.0025 (16)0.0001 (17)
C50.0092 (19)0.026 (2)0.016 (2)0.0024 (16)0.0033 (15)0.0037 (17)
C60.0149 (19)0.016 (2)0.012 (2)0.0009 (15)0.0011 (15)0.0015 (15)
C70.0118 (19)0.017 (2)0.014 (2)0.0033 (15)0.0003 (15)0.0049 (16)
C80.017 (2)0.016 (2)0.026 (2)0.0066 (17)0.0032 (17)0.0027 (17)
C90.017 (2)0.015 (2)0.022 (2)0.0063 (16)0.0005 (17)0.0021 (16)
C100.020 (2)0.0101 (19)0.024 (2)0.0028 (16)0.0012 (17)0.0026 (16)
C110.0106 (19)0.019 (2)0.017 (2)0.0020 (16)0.0007 (15)0.0034 (17)
C120.0113 (18)0.0160 (19)0.015 (2)0.0005 (15)0.0020 (15)0.0001 (16)
C130.0083 (18)0.019 (2)0.014 (2)0.0009 (15)0.0023 (15)0.0009 (16)
C140.017 (2)0.016 (2)0.016 (2)0.0047 (16)0.0023 (16)0.0029 (16)
C150.018 (2)0.023 (2)0.026 (2)0.0038 (17)0.0049 (18)0.0071 (18)
C160.020 (2)0.037 (3)0.014 (2)0.0088 (19)0.0030 (17)0.0024 (19)
C170.018 (2)0.028 (2)0.015 (2)0.0076 (18)0.0037 (17)0.0049 (18)
Geometric parameters (Å, º) top
Cu1—O21.946 (3)C3—H30.9500
Cu1—N21.953 (3)C4—C51.373 (6)
Cu1—O11.955 (3)C4—H40.9500
Cu1—N11.963 (3)C5—C61.414 (5)
Cu1—O4i2.332 (3)C5—H50.9500
Cu1—Cu22.9531 (7)C6—C71.452 (5)
Cu2—O21.965 (3)C7—H70.9500
Cu2—O2i1.965 (3)C8—C91.510 (6)
Cu2—O1i1.978 (2)C8—H8A0.9900
Cu2—O11.978 (2)C8—H8B0.9900
Cu2—O3i2.399 (3)C9—C101.524 (5)
Cu2—O32.399 (3)C9—H9A0.9900
Cu2—Cu1i2.9531 (7)C9—H9B0.9900
O1—C11.339 (4)C10—H10A0.9900
O2—C131.340 (4)C10—H10B0.9900
O3—N31.257 (4)C11—C121.451 (5)
O4—N31.266 (4)C11—H110.9500
O4—Cu1i2.332 (3)C12—C171.413 (5)
O5—N31.242 (4)C12—C131.413 (5)
N1—C71.293 (5)C13—C141.398 (5)
N1—C81.479 (5)C14—C151.388 (6)
N2—C111.278 (5)C14—H140.9500
N2—C101.475 (5)C15—C161.388 (6)
C1—C21.398 (5)C15—H150.9500
C1—C61.414 (5)C16—C171.377 (6)
C2—C31.382 (5)C16—H160.9500
C2—H20.9500C17—H170.9500
C3—C41.396 (5)
O2—Cu1—N291.35 (12)O1—C1—C2120.8 (3)
O2—Cu1—O178.85 (11)O1—C1—C6120.6 (3)
N2—Cu1—O1169.87 (12)C2—C1—C6118.5 (3)
O2—Cu1—N1160.95 (12)C3—C2—C1121.1 (4)
N2—Cu1—N197.56 (13)C3—C2—H2119.4
O1—Cu1—N192.57 (12)C1—C2—H2119.4
O2—Cu1—O4i98.17 (11)C2—C3—C4120.6 (4)
N2—Cu1—O4i84.00 (12)C2—C3—H3119.7
O1—Cu1—O4i94.75 (10)C4—C3—H3119.7
N1—Cu1—O4i99.48 (12)C5—C4—C3119.3 (4)
O2—Cu1—Cu241.20 (8)C5—C4—H4120.4
N2—Cu1—Cu2128.28 (9)C3—C4—H4120.4
O1—Cu1—Cu241.64 (7)C4—C5—C6121.2 (3)
N1—Cu1—Cu2134.08 (9)C4—C5—H5119.4
O4i—Cu1—Cu284.51 (7)C6—C5—H5119.4
O2—Cu2—O2i180.0C1—C6—C5119.2 (3)
O2—Cu2—O1i102.16 (10)C1—C6—C7124.5 (3)
O2i—Cu2—O1i77.84 (10)C5—C6—C7116.2 (3)
O2—Cu2—O177.84 (10)N1—C7—C6127.6 (3)
O2i—Cu2—O1102.16 (10)N1—C7—H7116.2
O1i—Cu2—O1180.00 (14)C6—C7—H7116.2
O2—Cu2—O3i91.67 (10)N1—C8—C9114.7 (3)
O2i—Cu2—O3i88.33 (10)N1—C8—H8A108.6
O1i—Cu2—O3i90.95 (10)C9—C8—H8A108.6
O1—Cu2—O3i89.05 (10)N1—C8—H8B108.6
O2—Cu2—O388.33 (10)C9—C8—H8B108.6
O2i—Cu2—O391.67 (10)H8A—C8—H8B107.6
O1i—Cu2—O389.05 (10)C8—C9—C10114.9 (3)
O1—Cu2—O390.95 (10)C8—C9—H9A108.5
O3i—Cu2—O3180.0C10—C9—H9A108.5
O2—Cu2—Cu1i139.28 (7)C8—C9—H9B108.5
O2i—Cu2—Cu1i40.72 (7)C10—C9—H9B108.5
O1i—Cu2—Cu1i41.03 (8)H9A—C9—H9B107.5
O1—Cu2—Cu1i138.97 (8)N2—C10—C9110.2 (3)
O3i—Cu2—Cu1i103.15 (7)N2—C10—H10A109.6
O3—Cu2—Cu1i76.85 (7)C9—C10—H10A109.6
O2—Cu2—Cu140.72 (7)N2—C10—H10B109.6
O2i—Cu2—Cu1139.28 (7)C9—C10—H10B109.6
O1i—Cu2—Cu1138.97 (8)H10A—C10—H10B108.1
O1—Cu2—Cu141.03 (8)N2—C11—C12126.1 (4)
O3i—Cu2—Cu176.85 (7)N2—C11—H11117.0
O3—Cu2—Cu1103.15 (7)C12—C11—H11117.0
Cu1i—Cu2—Cu1180.0C17—C12—C13118.8 (4)
C1—O1—Cu1125.3 (2)C17—C12—C11117.3 (4)
C1—O1—Cu2130.4 (2)C13—C12—C11123.9 (4)
Cu1—O1—Cu297.33 (11)O2—C13—C14121.1 (4)
C13—O2—Cu1125.8 (2)O2—C13—C12119.9 (3)
C13—O2—Cu2135.7 (2)C14—C13—C12119.0 (4)
Cu1—O2—Cu298.08 (11)C15—C14—C13120.2 (4)
N3—O3—Cu2132.9 (2)C15—C14—H14119.9
N3—O4—Cu1i125.8 (2)C13—C14—H14119.9
C7—N1—C8116.3 (3)C14—C15—C16121.5 (4)
C7—N1—Cu1121.5 (3)C14—C15—H15119.2
C8—N1—Cu1122.1 (2)C16—C15—H15119.2
C11—N2—C10117.8 (3)C17—C16—C15118.7 (4)
C11—N2—Cu1125.3 (3)C17—C16—H16120.7
C10—N2—Cu1116.8 (3)C15—C16—H16120.7
O5—N3—O3120.4 (3)C16—C17—C12121.5 (4)
O5—N3—O4119.6 (3)C16—C17—H17119.2
O3—N3—O4119.9 (3)C12—C17—H17119.2
N2—Cu1—Cu2—O231.15 (16)O1—Cu2—O3—N3139.9 (3)
O1—Cu1—Cu2—O2147.46 (16)Cu1i—Cu2—O3—N30.5 (3)
N1—Cu1—Cu2—O2153.06 (17)Cu1—Cu2—O3—N3179.5 (3)
O4i—Cu1—Cu2—O2109.05 (14)O2—Cu1—N1—C738.8 (6)
O2—Cu1—Cu2—O2i180.0N2—Cu1—N1—C7156.0 (3)
N2—Cu1—Cu2—O2i148.85 (16)O1—Cu1—N1—C723.6 (3)
O1—Cu1—Cu2—O2i32.54 (16)O4i—Cu1—N1—C7118.8 (3)
N1—Cu1—Cu2—O2i26.94 (17)Cu2—Cu1—N1—C727.3 (4)
O4i—Cu1—Cu2—O2i70.95 (14)O2—Cu1—N1—C8138.4 (4)
O2—Cu1—Cu2—O1i32.54 (16)N2—Cu1—N1—C821.2 (3)
N2—Cu1—Cu2—O1i1.39 (17)O1—Cu1—N1—C8159.2 (3)
O1—Cu1—Cu2—O1i180.0O4i—Cu1—N1—C864.0 (3)
N1—Cu1—Cu2—O1i174.40 (17)Cu2—Cu1—N1—C8155.5 (2)
O4i—Cu1—Cu2—O1i76.51 (14)O2—Cu1—N2—C1111.3 (3)
O2—Cu1—Cu2—O1147.46 (16)O1—Cu1—N2—C1126.0 (9)
N2—Cu1—Cu2—O1178.61 (17)N1—Cu1—N2—C11151.8 (3)
N1—Cu1—Cu2—O15.60 (17)O4i—Cu1—N2—C11109.4 (3)
O4i—Cu1—Cu2—O1103.49 (14)Cu2—Cu1—N2—C1131.3 (4)
O2—Cu1—Cu2—O3i108.51 (14)O2—Cu1—N2—C10163.7 (3)
N2—Cu1—Cu2—O3i77.35 (14)O1—Cu1—N2—C10149.0 (6)
O1—Cu1—Cu2—O3i104.04 (13)N1—Cu1—N2—C1033.2 (3)
N1—Cu1—Cu2—O3i98.44 (15)O4i—Cu1—N2—C1065.6 (3)
O4i—Cu1—Cu2—O3i0.55 (10)Cu2—Cu1—N2—C10143.8 (2)
O2—Cu1—Cu2—O371.49 (14)Cu2—O3—N3—O5176.1 (3)
N2—Cu1—Cu2—O3102.65 (14)Cu2—O3—N3—O42.2 (5)
O1—Cu1—Cu2—O375.96 (13)Cu1i—O4—N3—O5175.4 (3)
N1—Cu1—Cu2—O381.56 (15)Cu1i—O4—N3—O32.9 (5)
O4i—Cu1—Cu2—O3179.45 (10)Cu1—O1—C1—C2158.4 (3)
O2—Cu1—O1—C1131.9 (3)Cu2—O1—C1—C214.5 (5)
N2—Cu1—O1—C1146.9 (6)Cu1—O1—C1—C622.5 (5)
N1—Cu1—O1—C130.9 (3)Cu2—O1—C1—C6166.4 (3)
O4i—Cu1—O1—C1130.7 (3)O1—C1—C2—C3177.0 (3)
Cu2—Cu1—O1—C1153.1 (3)C6—C1—C2—C32.1 (6)
O2—Cu1—O1—Cu221.17 (11)C1—C2—C3—C41.6 (6)
N2—Cu1—O1—Cu26.2 (7)C2—C3—C4—C50.2 (6)
N1—Cu1—O1—Cu2175.98 (12)C3—C4—C5—C60.7 (6)
O4i—Cu1—O1—Cu276.24 (11)O1—C1—C6—C5177.8 (3)
O2—Cu2—O1—C1129.9 (3)C2—C1—C6—C51.2 (5)
O2i—Cu2—O1—C150.1 (3)O1—C1—C6—C71.5 (6)
O3i—Cu2—O1—C1138.1 (3)C2—C1—C6—C7177.6 (4)
O3—Cu2—O1—C141.9 (3)C4—C5—C6—C10.1 (6)
Cu1i—Cu2—O1—C129.0 (4)C4—C5—C6—C7176.5 (4)
Cu1—Cu2—O1—C1151.0 (4)C8—N1—C7—C6172.6 (4)
O2—Cu2—O1—Cu121.04 (11)Cu1—N1—C7—C610.0 (5)
O2i—Cu2—O1—Cu1158.96 (11)C1—C6—C7—N18.0 (6)
O3i—Cu2—O1—Cu170.88 (11)C5—C6—C7—N1175.5 (4)
O3—Cu2—O1—Cu1109.12 (11)C7—N1—C8—C9142.3 (4)
Cu1i—Cu2—O1—Cu1180.0Cu1—N1—C8—C935.1 (4)
N2—Cu1—O2—C1329.9 (3)N1—C8—C9—C1059.4 (5)
O1—Cu1—O2—C13152.7 (3)C11—N2—C10—C9125.1 (4)
N1—Cu1—O2—C1388.2 (5)Cu1—N2—C10—C959.5 (4)
O4i—Cu1—O2—C13114.1 (3)C8—C9—C10—N273.3 (4)
Cu2—Cu1—O2—C13174.0 (3)C10—N2—C11—C12179.9 (3)
N2—Cu1—O2—Cu2156.03 (12)Cu1—N2—C11—C125.1 (5)
O1—Cu1—O2—Cu221.36 (11)N2—C11—C12—C17167.5 (4)
N1—Cu1—O2—Cu285.8 (4)N2—C11—C12—C1311.4 (6)
O4i—Cu1—O2—Cu271.90 (12)Cu1—O2—C13—C14149.7 (3)
O1i—Cu2—O2—C1328.1 (3)Cu2—O2—C13—C1421.8 (5)
O1—Cu2—O2—C13151.9 (3)Cu1—O2—C13—C1231.5 (5)
O3i—Cu2—O2—C13119.4 (3)Cu2—O2—C13—C12157.0 (3)
O3—Cu2—O2—C1360.6 (3)C17—C12—C13—O2173.3 (3)
Cu1i—Cu2—O2—C136.9 (4)C11—C12—C13—O27.9 (5)
Cu1—Cu2—O2—C13173.1 (4)C17—C12—C13—C145.5 (5)
O1i—Cu2—O2—Cu1158.82 (11)C11—C12—C13—C14173.3 (3)
O1—Cu2—O2—Cu121.18 (11)O2—C13—C14—C15176.4 (3)
O3i—Cu2—O2—Cu167.49 (11)C12—C13—C14—C152.4 (6)
O3—Cu2—O2—Cu1112.51 (11)C13—C14—C15—C162.2 (6)
Cu1i—Cu2—O2—Cu1180.0C14—C15—C16—C173.4 (6)
O2—Cu2—O3—N3142.3 (3)C15—C16—C17—C120.1 (6)
O2i—Cu2—O3—N337.7 (3)C13—C12—C17—C164.3 (6)
O1i—Cu2—O3—N340.1 (3)C11—C12—C17—C16174.6 (4)
Symmetry code: (i) x+1, y+1, z.
 

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