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In the title compound, [Cu(C4H5NO4)(C10H8N2)(H2O)]·5H2O, the CuII atom is coordinated by an N,O-bidentate L-aspartate dianion, a bipyridine ligand and a water mol­ecule in a distorted square-pyramidal geometry. Inter­molecular hydrogen bonds involving the non-coordinated water mol­ecules help to consolidate the crystal packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011585/ww2006sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011585/ww2006Isup2.hkl
Contains datablock I

CCDC reference: 608529

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.063
  • Data-to-parameter ratio = 9.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.846(10) ...... 6.00 su-Rat O9 -H18 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.846(10) ...... 6.00 su-Rat O9 -H18 1.555 1.555
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.64 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 11 PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT354_ALERT_3_C Short O-H Bond (0.82A) O6 - H16 ... 0.66 Ang. PLAT354_ALERT_3_C Short O-H Bond (0.82A) O8 - H21 ... 0.63 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 3 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: APEX (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

Aqua(L-aspartato-κ2N,O)(2,2'-bipyridine-κ2N,N)copper(II) pentahydrate top
Crystal data top
[Cu(C4H5NO4)(C10H8N2)(H2O)]·5H2OF(000) = 956
Mr = 458.91Dx = 1.575 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5837 reflections
a = 9.0194 (3) Åθ = 2.3–27.4°
b = 21.4430 (6) ŵ = 1.19 mm1
c = 10.0189 (3) ÅT = 273 K
β = 93.088 (1)°Block, blue
V = 1934.9 (1) Å30.20 × 0.10 × 0.08 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
3404 independent reflections
Radiation source: fine-focus sealed tube3100 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.797, Tmax = 0.911k = 2225
21692 measured reflectionsl = 1111
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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.063All H-atom parameters refined
S = 1.06 w = 1/[σ2(Fo2) + (0.0343P)2 + 0.7615P]
where P = (Fo2 + 2Fc2)/3
3404 reflections(Δ/σ)max = 0.001
353 parametersΔρmax = 0.25 e Å3
1 restraintΔρmin = 0.24 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 > 2σ(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
C10.2834 (2)0.54216 (9)1.04546 (19)0.0353 (4)
C20.2630 (2)0.60181 (10)1.0931 (2)0.0422 (5)
C30.1498 (2)0.63753 (10)1.0363 (2)0.0449 (5)
C40.0596 (2)0.61347 (9)0.9340 (2)0.0397 (4)
C50.08520 (19)0.55369 (8)0.88975 (17)0.0297 (4)
C60.00209 (19)0.52279 (8)0.77916 (17)0.0303 (4)
C70.1235 (2)0.54951 (11)0.7105 (2)0.0469 (5)
C80.1965 (3)0.51606 (12)0.6093 (2)0.0534 (6)
C90.1480 (2)0.45769 (11)0.5779 (2)0.0471 (5)
C100.0271 (2)0.43364 (9)0.6496 (2)0.0391 (4)
C110.39340 (18)0.34863 (8)1.00320 (17)0.0302 (4)
C120.35137 (18)0.31592 (8)0.87079 (17)0.0271 (3)
C130.3349 (2)0.24565 (8)0.88384 (19)0.0296 (4)
C140.22592 (19)0.22565 (8)0.98616 (17)0.0300 (4)
Cu10.21685 (2)0.434252 (9)0.867035 (19)0.02695 (8)
H10.353 (2)0.5168 (9)1.0778 (19)0.031 (5)*
H20.324 (3)0.6152 (11)1.160 (2)0.053 (7)*
H30.137 (3)0.6768 (12)1.068 (2)0.054 (6)*
H40.014 (3)0.6351 (11)0.897 (2)0.050 (6)*
H50.154 (3)0.5889 (12)0.734 (2)0.052 (6)*
H60.280 (3)0.5332 (13)0.570 (3)0.074 (8)*
H70.196 (3)0.4327 (10)0.508 (3)0.054 (7)*
H80.008 (2)0.3932 (10)0.632 (2)0.044 (6)*
H90.404 (3)0.5063 (14)0.733 (3)0.059 (8)*
H100.428 (3)0.4529 (12)0.678 (3)0.051 (7)*
H110.147 (2)0.3287 (10)0.836 (2)0.033 (6)*
H130.434 (2)0.3241 (8)0.8172 (18)0.025 (4)*
H140.424 (2)0.2274 (10)0.908 (2)0.042 (6)*
H150.304 (2)0.2285 (9)0.803 (2)0.039 (5)*
H160.568 (3)0.3841 (13)0.240 (3)0.053 (9)*
H170.685 (5)0.377 (2)0.301 (5)0.16 (2)*
H190.885 (4)0.3054 (19)0.339 (4)0.102 (14)*
H180.812 (8)0.307 (3)0.430 (6)0.27 (4)*
H200.603 (4)0.2469 (18)0.115 (4)0.110 (13)*
H210.615 (4)0.1906 (16)0.113 (3)0.079 (12)*
H230.866 (4)0.2227 (14)0.174 (3)0.080 (10)*
H220.997 (3)0.2394 (13)0.157 (3)0.064 (9)*
H250.414 (3)0.1274 (12)0.027 (3)0.056 (8)*
H240.515 (3)0.1051 (14)0.038 (3)0.083 (10)*
N10.19590 (15)0.51852 (6)0.94600 (14)0.0286 (3)
N20.04471 (16)0.46506 (7)0.74881 (14)0.0300 (3)
N30.21798 (17)0.34646 (7)0.80844 (16)0.0274 (3)
O10.34246 (15)0.40355 (6)1.01718 (12)0.0363 (3)
O20.47864 (15)0.32287 (6)1.08694 (13)0.0412 (3)
O30.13927 (15)0.26540 (6)1.02745 (15)0.0435 (3)
O40.23005 (16)0.16948 (6)1.02283 (14)0.0441 (3)
O50.40526 (18)0.46956 (8)0.74360 (17)0.0463 (4)
O60.6063 (3)0.39998 (8)0.28706 (18)0.0540 (4)
O70.4866 (2)0.10876 (8)0.03831 (18)0.0480 (4)
O80.6535 (3)0.21492 (12)0.1238 (3)0.0993 (10)
O90.8536 (4)0.33075 (12)0.3771 (3)0.1023 (10)
O100.9440 (2)0.23383 (8)0.21627 (17)0.0490 (4)
H120.217 (2)0.3420 (9)0.722 (2)0.038 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0328 (9)0.0345 (10)0.0386 (10)0.0022 (8)0.0016 (8)0.0040 (8)
C20.0440 (11)0.0414 (12)0.0418 (11)0.0129 (9)0.0076 (9)0.0143 (9)
C30.0566 (13)0.0277 (10)0.0518 (12)0.0032 (9)0.0156 (10)0.0124 (9)
C40.0461 (11)0.0278 (10)0.0461 (11)0.0079 (9)0.0108 (9)0.0021 (9)
C50.0332 (9)0.0243 (8)0.0323 (9)0.0015 (7)0.0090 (7)0.0018 (7)
C60.0313 (9)0.0282 (9)0.0316 (9)0.0033 (7)0.0044 (7)0.0040 (7)
C70.0487 (12)0.0405 (12)0.0507 (12)0.0169 (10)0.0039 (10)0.0012 (10)
C80.0456 (12)0.0581 (15)0.0545 (13)0.0133 (11)0.0157 (10)0.0035 (11)
C90.0458 (11)0.0493 (13)0.0446 (12)0.0004 (10)0.0128 (9)0.0019 (10)
C100.0435 (11)0.0325 (11)0.0402 (11)0.0001 (8)0.0075 (8)0.0020 (8)
C110.0303 (9)0.0273 (9)0.0327 (9)0.0017 (7)0.0003 (7)0.0038 (7)
C120.0277 (8)0.0240 (8)0.0298 (9)0.0009 (7)0.0037 (7)0.0031 (7)
C130.0350 (9)0.0232 (9)0.0308 (9)0.0049 (7)0.0037 (7)0.0001 (7)
C140.0333 (9)0.0268 (9)0.0298 (9)0.0008 (7)0.0004 (7)0.0014 (7)
Cu10.03180 (13)0.02038 (12)0.02817 (13)0.00241 (8)0.00305 (8)0.00112 (8)
N10.0304 (7)0.0246 (7)0.0309 (7)0.0006 (6)0.0031 (6)0.0019 (6)
N20.0321 (7)0.0254 (7)0.0321 (8)0.0015 (6)0.0014 (6)0.0008 (6)
N30.0314 (8)0.0232 (7)0.0274 (8)0.0005 (6)0.0008 (6)0.0011 (6)
O10.0479 (7)0.0271 (7)0.0326 (7)0.0054 (6)0.0092 (5)0.0036 (5)
O20.0473 (8)0.0348 (7)0.0399 (7)0.0063 (6)0.0126 (6)0.0029 (6)
O30.0456 (8)0.0333 (7)0.0535 (9)0.0095 (6)0.0216 (6)0.0077 (6)
O40.0578 (8)0.0251 (7)0.0509 (8)0.0023 (6)0.0166 (7)0.0092 (6)
O50.0572 (9)0.0372 (9)0.0460 (9)0.0058 (7)0.0163 (7)0.0036 (7)
O60.0726 (12)0.0465 (10)0.0428 (9)0.0149 (9)0.0021 (8)0.0077 (8)
O70.0501 (9)0.0436 (9)0.0510 (10)0.0066 (7)0.0092 (8)0.0097 (7)
O80.0589 (12)0.0478 (12)0.185 (3)0.0065 (11)0.0480 (15)0.0081 (15)
O90.170 (3)0.0701 (15)0.0654 (14)0.0437 (17)0.0049 (15)0.0084 (12)
O100.0436 (9)0.0599 (10)0.0441 (9)0.0039 (7)0.0072 (8)0.0105 (7)
Geometric parameters (Å, º) top
C1—N11.337 (2)C12—H130.961 (19)
C1—C21.381 (3)C13—C141.520 (2)
C1—H10.88 (2)C13—H140.92 (2)
C2—C31.375 (3)C13—H150.92 (2)
C2—H20.89 (2)C14—O31.242 (2)
C3—C41.374 (3)C14—O41.259 (2)
C3—H30.91 (2)Cu1—O11.9484 (12)
C4—C51.380 (3)Cu1—N31.9722 (15)
C4—H40.87 (2)Cu1—N11.9856 (14)
C5—N11.350 (2)Cu1—N22.0130 (14)
C5—C61.481 (2)Cu1—O52.2840 (15)
C6—N21.348 (2)N3—H110.81 (2)
C6—C71.386 (3)N3—H120.87 (2)
C7—C81.380 (3)O5—H90.80 (3)
C7—H50.92 (2)O5—H100.79 (3)
C8—C91.368 (3)O6—H160.67 (3)
C8—H60.91 (3)O6—H170.87 (5)
C9—C101.373 (3)O7—H250.77 (3)
C9—H70.96 (2)O7—H240.82 (3)
C10—N21.339 (2)O8—H200.82 (4)
C10—H80.94 (2)O8—H210.63 (3)
C11—O21.237 (2)O9—H190.73 (4)
C11—O11.274 (2)O9—H180.846 (10)
C11—C121.530 (2)O10—H230.84 (3)
C12—N31.478 (2)O10—H220.79 (3)
C12—C131.521 (2)
N1—C1—C2121.62 (19)C14—C13—H14107.1 (13)
N1—C1—H1115.0 (13)C12—C13—H14110.9 (13)
C2—C1—H1123.4 (13)C14—C13—H15107.8 (13)
C3—C2—C1118.88 (19)C12—C13—H15110.2 (13)
C3—C2—H2123.1 (15)H14—C13—H15106.5 (18)
C1—C2—H2118.0 (15)O3—C14—O4124.64 (17)
C4—C3—C2119.72 (19)O3—C14—C13118.19 (15)
C4—C3—H3121.6 (15)O4—C14—C13117.17 (15)
C2—C3—H3118.7 (15)O1—Cu1—N383.98 (6)
C3—C4—C5119.1 (2)O1—Cu1—N193.66 (5)
C3—C4—H4121.5 (15)N3—Cu1—N1171.65 (6)
C5—C4—H4119.4 (15)O1—Cu1—N2164.41 (6)
N1—C5—C4121.17 (17)N3—Cu1—N298.88 (6)
N1—C5—C6114.44 (15)N1—Cu1—N281.30 (6)
C4—C5—C6124.39 (17)O1—Cu1—O596.40 (6)
N2—C6—C7121.10 (17)N3—Cu1—O598.01 (7)
N2—C6—C5114.80 (15)N1—Cu1—O590.21 (6)
C7—C6—C5124.10 (17)N2—Cu1—O598.36 (6)
C8—C7—C6118.9 (2)C1—N1—C5119.53 (15)
C8—C7—H5121.7 (14)C1—N1—Cu1125.23 (13)
C6—C7—H5119.4 (15)C5—N1—Cu1115.22 (11)
C9—C8—C7119.91 (19)C10—N2—C6119.00 (15)
C9—C8—H6122.6 (18)C10—N2—Cu1126.78 (12)
C7—C8—H6117.4 (18)C6—N2—Cu1114.18 (11)
C8—C9—C10118.6 (2)C12—N3—Cu1108.31 (10)
C8—C9—H7122.4 (14)C12—N3—H11107.0 (14)
C10—C9—H7119.0 (14)Cu1—N3—H11109.2 (14)
N2—C10—C9122.55 (19)C12—N3—H12109.6 (14)
N2—C10—H8116.3 (13)Cu1—N3—H12113.6 (14)
C9—C10—H8121.1 (13)H11—N3—H12109 (2)
O2—C11—O1123.55 (16)C11—O1—Cu1115.18 (11)
O2—C11—C12119.94 (15)Cu1—O5—H9113.4 (19)
O1—C11—C12116.41 (14)Cu1—O5—H10122.8 (18)
N3—C12—C13113.23 (14)H9—O5—H10110 (3)
N3—C12—C11108.74 (13)H16—O6—H17102 (4)
C13—C12—C11113.60 (14)H25—O7—H24103 (3)
N3—C12—H13108.9 (10)H20—O8—H21112 (4)
C13—C12—H13108.2 (11)H19—O9—H1894 (5)
C11—C12—H13103.7 (11)H23—O10—H22100 (3)
C14—C13—C12114.03 (14)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H12···O4i0.87 (2)2.02 (2)2.890 (2)176.1 (19)
O7—H24···O6i0.82 (3)1.98 (4)2.799 (3)173 (3)
O7—H25···O4ii0.77 (3)1.89 (3)2.652 (2)173 (3)
O10—H23···O80.84 (3)1.96 (3)2.762 (3)159 (3)
O10—H22···O3iii0.79 (3)1.95 (3)2.738 (2)170 (3)
O8—H21···O70.63 (3)2.21 (3)2.836 (3)170 (4)
O8—H20···O2ii0.82 (4)1.99 (4)2.814 (3)178 (4)
O9—H19···O100.73 (4)2.05 (4)2.779 (3)172 (4)
O9—H18···O8iv0.85 (1)2.51 (4)3.287 (5)153 (7)
O6—H17···O90.87 (5)1.93 (5)2.789 (4)166 (5)
O6—H16···O2ii0.67 (3)2.14 (3)2.799 (2)170 (3)
N3—H11···O10v0.81 (2)2.52 (2)3.111 (2)131.0 (17)
N3—H11···O30.81 (2)2.35 (2)2.917 (2)127.4 (17)
O5—H10···O7iv0.79 (3)2.01 (3)2.784 (2)166 (2)
O5—H9···O6vi0.80 (3)2.02 (3)2.815 (3)177 (3)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x, y, z1; (iii) x+1, y, z1; (iv) x, y+1/2, z+1/2; (v) x1, y+1/2, z+1/2; (vi) x+1, y+1, z+1.
 

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