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The title mononuclear complex, [Nd(C5H3N2O3)3(H2O)3]·3H2O, consists of an NdIII cation, three 2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate ligands and three aqua ligands forming the neutral complex mol­ecule, and three solvent water mol­ecules. The pyrimidine­carboxyl­ate ligands act in a chelating manner, via carboxyl­ate and keto O atoms. The NdO9 coordination polyhedron is in the form of a distorted monocapped square anti­prism. The availability of numerous hydrogen-bonding donors and acceptors results in a very dense hydrogen-bonding network, the immediate effect of which is an unusually large packing index.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113027881/uk3083sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113027881/uk3083Isup2.hkl
Contains datablock I

CCDC reference: 965871

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

Triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate top
Crystal data top
[Nd(C5H3N2O3)3(H2O)3]·3H2OF(000) = 714
Mr = 717.62Dx = 2.080 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 7791 reflections
a = 6.7298 (4) Åθ = 2.2–28.0°
b = 11.4266 (7) ŵ = 2.37 mm1
c = 15.2522 (10) ÅT = 297 K
β = 102.292 (1)°Plates, colourless
V = 1145.99 (12) Å30.30 × 0.24 × 0.02 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
4879 independent reflections
Radiation source: fine-focus sealed tube4662 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
CCD rotation images, thin slices scansθmax = 28.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS in SAINT-NT; Bruker, 2002)
h = 88
Tmin = 0.60, Tmax = 0.86k = 1415
9637 measured reflectionsl = 2019
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)] = 0.021H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.047 w = 1/[σ2(Fo2) + (0.P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.99(Δ/σ)max = 0.003
4879 reflectionsΔρmax = 1.16 e Å3
397 parametersΔρmin = 0.45 e Å3
24 restraintsAbsolute structure: Flack (1983), with 2184 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.002 (8)
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nd10.67842 (2)0.748313 (19)0.793202 (8)0.01921 (5)
O111.0954 (4)1.2593 (3)0.73928 (15)0.0362 (6)
O210.9821 (4)0.8787 (2)0.78671 (16)0.0281 (5)
O310.8422 (4)0.82674 (19)0.93980 (15)0.0262 (5)
O410.9857 (4)0.9356 (2)1.05466 (16)0.0314 (6)
N111.0341 (4)1.2087 (2)0.87545 (18)0.0256 (6)
H111.04001.28020.89330.031*
C211.0620 (5)1.1843 (3)0.7910 (2)0.0257 (7)
N311.0518 (4)1.0674 (2)0.76917 (18)0.0245 (6)
H311.08031.04840.71870.029*
C411.0008 (5)0.9788 (3)0.8200 (2)0.0235 (7)
C510.9760 (5)1.0094 (3)0.9086 (2)0.0223 (7)
C610.9975 (5)1.1234 (3)0.9316 (2)0.0251 (7)
H610.98651.14470.98930.030*
C710.9326 (5)0.9186 (3)0.9724 (2)0.0236 (7)
O120.7256 (4)1.1643 (2)0.4699 (2)0.0472 (7)
O220.5974 (4)0.8954 (2)0.66795 (16)0.0320 (6)
O320.7972 (4)0.68192 (18)0.66353 (15)0.0270 (5)
O420.7745 (5)0.6217 (2)0.52428 (19)0.0428 (7)
N120.7857 (5)0.9715 (3)0.4441 (2)0.0359 (8)
H120.81620.98730.39340.043*
C220.7277 (5)1.0615 (3)0.4929 (3)0.0334 (8)
N320.6712 (5)1.0252 (3)0.5698 (2)0.0315 (7)
H320.63251.07880.60200.038*
C420.6700 (5)0.9120 (3)0.6009 (2)0.0250 (7)
C520.7458 (6)0.8250 (3)0.5497 (3)0.0254 (8)
C620.7971 (5)0.8582 (3)0.4726 (2)0.0295 (8)
H620.84190.80160.43750.035*
C720.7726 (6)0.6999 (3)0.5797 (3)0.0244 (8)
O130.5735 (5)0.1474 (2)0.7530 (2)0.0328 (8)
O230.5926 (4)0.5414 (2)0.75681 (17)0.0366 (6)
O330.5346 (4)0.65505 (19)0.90886 (17)0.0335 (6)
O430.4803 (4)0.54424 (19)1.01893 (16)0.0341 (6)
N130.5264 (3)0.2410 (4)0.87985 (16)0.0252 (5)
H130.51740.17580.90690.030*
C230.5580 (4)0.2385 (4)0.79405 (19)0.0234 (6)
N330.5765 (6)0.3467 (3)0.7582 (2)0.0245 (8)
H330.59700.34830.70440.029*
C430.5657 (5)0.4533 (3)0.7992 (2)0.0236 (7)
C530.5263 (5)0.4490 (3)0.8883 (2)0.0219 (7)
C630.5089 (5)0.3421 (3)0.9238 (2)0.0252 (7)
H630.48370.33780.98140.030*
C730.5127 (5)0.5568 (3)0.9421 (2)0.0218 (7)
O1W0.4896 (4)0.92668 (19)0.82582 (16)0.0294 (5)
H1WA0.462 (6)0.948 (3)0.8750 (13)0.035*
H1WB0.506 (6)0.9892 (18)0.798 (2)0.035*
O2W0.9973 (4)0.6349 (2)0.85270 (18)0.0380 (6)
H2WA1.019 (5)0.5706 (14)0.8814 (15)0.046*
H2WB1.094 (3)0.6403 (16)0.8250 (12)0.046*
O3W0.3033 (3)0.7379 (5)0.71871 (17)0.0447 (8)
H3WA0.217 (5)0.787 (3)0.726 (3)0.054*
H3WB0.264 (6)0.705 (3)0.6692 (14)0.054*
O4W0.9236 (4)0.9961 (2)0.29146 (19)0.0415 (7)
H4WA0.959 (5)0.9296 (17)0.274 (3)0.050*
H4WB1.037 (3)1.030 (3)0.312 (3)0.050*
O5W0.8260 (4)0.4919 (3)0.38267 (18)0.0407 (6)
H5WA0.816 (6)0.531 (4)0.429 (2)0.049*
H5WB0.709 (3)0.462 (3)0.364 (2)0.049*
O6W0.6925 (5)0.3735 (3)0.5876 (2)0.0530 (8)
H6WA0.734 (7)0.322 (2)0.556 (3)0.064*
H6WB0.704 (8)0.4391 (17)0.564 (3)0.064*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.02867 (8)0.01333 (7)0.01710 (7)0.00035 (10)0.00821 (5)0.00010 (9)
O110.0538 (13)0.0248 (14)0.0337 (12)0.0022 (15)0.0174 (10)0.0036 (15)
O210.0369 (14)0.0220 (11)0.0281 (13)0.0071 (10)0.0131 (11)0.0057 (10)
O310.0374 (13)0.0203 (11)0.0195 (12)0.0051 (10)0.0031 (10)0.0004 (9)
O410.0452 (16)0.0299 (14)0.0171 (14)0.0047 (13)0.0025 (11)0.0016 (12)
N110.0341 (15)0.0177 (12)0.0259 (14)0.0040 (11)0.0083 (12)0.0024 (10)
C210.0263 (17)0.0234 (17)0.0268 (18)0.0007 (14)0.0040 (14)0.0013 (14)
N310.0348 (15)0.0203 (13)0.0211 (14)0.0000 (12)0.0121 (12)0.0006 (11)
C410.0213 (16)0.0237 (16)0.0259 (17)0.0025 (13)0.0060 (13)0.0001 (13)
C510.0259 (17)0.0224 (17)0.0181 (17)0.0016 (14)0.0037 (14)0.0003 (13)
C610.0285 (18)0.0273 (18)0.0186 (17)0.0016 (15)0.0027 (14)0.0009 (14)
C710.0247 (16)0.0221 (16)0.0240 (17)0.0007 (13)0.0055 (13)0.0009 (13)
O120.0586 (18)0.0351 (14)0.0540 (19)0.0037 (13)0.0255 (15)0.0199 (13)
O220.0412 (14)0.0300 (13)0.0293 (13)0.0092 (11)0.0178 (11)0.0081 (10)
O320.0446 (14)0.0206 (11)0.0186 (12)0.0045 (10)0.0129 (10)0.0015 (9)
O420.069 (2)0.0349 (16)0.0267 (16)0.0024 (14)0.0164 (15)0.0085 (12)
N120.0427 (19)0.0390 (18)0.0299 (18)0.0001 (15)0.0167 (15)0.0103 (14)
C220.0308 (19)0.039 (2)0.032 (2)0.0001 (16)0.0096 (16)0.0118 (17)
N320.0377 (17)0.0281 (16)0.0306 (17)0.0060 (13)0.0115 (14)0.0057 (13)
C420.0239 (16)0.0270 (17)0.0233 (17)0.0003 (13)0.0033 (13)0.0034 (13)
C520.0272 (19)0.029 (2)0.020 (2)0.0027 (16)0.0044 (16)0.0005 (16)
C620.0327 (19)0.033 (2)0.0243 (19)0.0040 (15)0.0100 (16)0.0003 (16)
C720.0218 (17)0.0282 (17)0.025 (2)0.0041 (14)0.0084 (15)0.0011 (15)
O130.051 (2)0.0154 (15)0.035 (2)0.0028 (15)0.0159 (17)0.0020 (13)
O230.0673 (18)0.0183 (11)0.0302 (14)0.0073 (12)0.0235 (13)0.0017 (10)
O330.0609 (17)0.0165 (11)0.0301 (14)0.0063 (11)0.0253 (13)0.0023 (9)
O430.0618 (17)0.0189 (11)0.0268 (13)0.0028 (11)0.0208 (12)0.0009 (10)
N130.0353 (12)0.0158 (12)0.0261 (11)0.0023 (16)0.0104 (9)0.0012 (16)
C230.0270 (13)0.0170 (17)0.0276 (14)0.0017 (18)0.0087 (11)0.0041 (19)
N330.035 (2)0.0190 (18)0.022 (2)0.0006 (16)0.0115 (17)0.0001 (15)
C430.0279 (17)0.0184 (15)0.0272 (18)0.0016 (13)0.0114 (14)0.0014 (13)
C530.0262 (16)0.0181 (15)0.0224 (17)0.0029 (13)0.0073 (13)0.0015 (13)
C630.0306 (18)0.0230 (16)0.0243 (17)0.0000 (14)0.0108 (14)0.0013 (13)
C730.0276 (16)0.0163 (15)0.0226 (17)0.0023 (13)0.0081 (13)0.0001 (13)
O1W0.0435 (15)0.0216 (11)0.0245 (13)0.0037 (11)0.0105 (11)0.0032 (10)
O2W0.0509 (17)0.0316 (14)0.0332 (16)0.0172 (12)0.0128 (13)0.0087 (11)
O3W0.0377 (13)0.041 (2)0.0510 (15)0.0081 (16)0.0002 (11)0.0173 (19)
O4W0.0586 (18)0.0302 (14)0.0418 (17)0.0077 (13)0.0244 (14)0.0016 (12)
O5W0.0447 (16)0.0495 (17)0.0319 (16)0.0067 (13)0.0171 (13)0.0105 (12)
O6W0.062 (2)0.061 (2)0.0381 (18)0.0034 (18)0.0178 (15)0.0001 (15)
Geometric parameters (Å, º) top
Nd1—O322.408 (2)N32—H320.8600
Nd1—O332.431 (2)C42—C521.424 (5)
Nd1—O312.443 (2)C52—C621.350 (5)
Nd1—O232.469 (2)C52—C721.499 (5)
Nd1—O2W2.506 (2)C62—H620.9300
Nd1—O1W2.507 (2)O13—C231.230 (5)
Nd1—O222.516 (2)O23—C431.231 (4)
Nd1—O212.548 (2)O33—C731.253 (4)
Nd1—O3W2.541 (2)O43—C731.244 (4)
O11—C211.218 (4)N13—C631.353 (5)
O21—C411.247 (4)N13—C231.370 (4)
O31—C711.261 (4)N13—H130.8600
O41—C711.244 (4)C23—N331.368 (5)
N11—C611.354 (4)N33—C431.378 (4)
N11—C211.370 (4)N33—H330.8600
N11—H110.8600C43—C531.440 (4)
C21—N311.374 (4)C53—C631.352 (4)
N31—C411.363 (4)C53—C731.494 (4)
N31—H310.8600C63—H630.9300
C41—C511.439 (5)O1W—H1WA0.846 (10)
C51—C611.349 (5)O1W—H1WB0.848 (10)
C51—C711.494 (4)O2W—H2WA0.851 (10)
C61—H610.9300O2W—H2WB0.850 (9)
O12—C221.226 (4)O3W—H3WA0.835 (10)
O22—C421.238 (4)O3W—H3WB0.833 (10)
O32—C721.271 (4)O4W—H4WA0.855 (10)
O42—C721.232 (4)O4W—H4WB0.854 (10)
N12—C621.362 (5)O5W—H5WA0.850 (10)
N12—C221.374 (5)O5W—H5WB0.849 (10)
N12—H120.8600O6W—H6WA0.841 (10)
C22—N321.372 (5)O6W—H6WB0.842 (10)
N32—C421.378 (4)
O32—Nd1—O33135.30 (8)C42—O22—Nd1132.0 (2)
O32—Nd1—O31134.69 (8)C72—O32—Nd1141.3 (2)
O33—Nd1—O3170.64 (8)C62—N12—C22122.8 (3)
O32—Nd1—O2367.44 (8)C62—N12—H12118.6
O33—Nd1—O2368.48 (8)C22—N12—H12118.6
O31—Nd1—O23126.54 (8)O12—C22—N32123.1 (4)
O32—Nd1—O2W74.10 (8)O12—C22—N12123.4 (3)
O33—Nd1—O2W87.31 (9)N32—C22—N12113.5 (3)
O31—Nd1—O2W70.94 (8)C22—N32—C42127.0 (3)
O23—Nd1—O2W74.19 (9)C22—N32—H32116.5
O32—Nd1—O1W133.63 (8)C42—N32—H32116.5
O33—Nd1—O1W85.15 (8)O22—C42—N32117.4 (3)
O31—Nd1—O1W70.68 (8)O22—C42—C52126.6 (3)
O23—Nd1—O1W135.97 (9)N32—C42—C52115.9 (3)
O2W—Nd1—O1W141.23 (9)C62—C52—C42118.0 (3)
O32—Nd1—O2269.09 (7)C62—C52—C72119.8 (4)
O33—Nd1—O22142.03 (8)C42—C52—C72122.2 (3)
O31—Nd1—O22115.63 (8)C52—C62—N12122.6 (4)
O23—Nd1—O22117.81 (8)C52—C62—H62118.7
O2W—Nd1—O22130.63 (9)N12—C62—H62118.7
O1W—Nd1—O2264.56 (8)O42—C72—O32123.7 (4)
O32—Nd1—O2175.11 (8)O42—C72—C52120.0 (4)
O33—Nd1—O21136.97 (8)O32—C72—C52116.2 (3)
O31—Nd1—O2167.16 (8)C43—O23—Nd1136.0 (2)
O23—Nd1—O21134.62 (8)C73—O33—Nd1141.8 (2)
O2W—Nd1—O2171.60 (8)C63—N13—C23122.6 (4)
O1W—Nd1—O2188.68 (8)C63—N13—H13118.7
O22—Nd1—O2168.03 (8)C23—N13—H13118.7
O32—Nd1—O3W95.16 (9)O13—C23—N33122.4 (3)
O33—Nd1—O3W78.04 (10)O13—C23—N13123.5 (4)
O31—Nd1—O3W129.65 (10)N33—C23—N13114.1 (4)
O23—Nd1—O3W72.06 (15)C23—N33—C43126.8 (3)
O2W—Nd1—O3W146.14 (14)C23—N33—H33116.6
O1W—Nd1—O3W68.26 (14)C43—N33—H33116.6
O22—Nd1—O3W69.98 (12)O23—C43—N33117.2 (3)
O21—Nd1—O3W137.62 (12)O23—C43—C53126.9 (3)
C41—O21—Nd1122.2 (2)N33—C43—C53115.9 (3)
C71—O31—Nd1138.8 (2)C63—C53—C43117.3 (3)
C61—N11—C21121.9 (3)C63—C53—C73120.2 (3)
C61—N11—H11119.0C43—C53—C73122.5 (3)
C21—N11—H11119.0N13—C63—C53123.3 (3)
O11—C21—N11123.1 (3)N13—C63—H63118.4
O11—C21—N31122.3 (3)C53—C63—H63118.4
N11—C21—N31114.5 (3)O43—C73—O33122.9 (3)
C41—N31—C21126.1 (3)O43—C73—C53117.8 (3)
C41—N31—H31116.9O33—C73—C53119.3 (3)
C21—N31—H31116.9Nd1—O1W—H1WA129 (2)
O21—C41—N31117.7 (3)Nd1—O1W—H1WB118 (2)
O21—C41—C51125.7 (3)H1WA—O1W—H1WB106.0 (16)
N31—C41—C51116.6 (3)Nd1—O2W—H2WA132 (2)
C61—C51—C41116.9 (3)Nd1—O2W—H2WB118.0 (14)
C61—C51—C71121.7 (3)H2WA—O2W—H2WB104.8 (15)
C41—C51—C71121.4 (3)Nd1—O3W—H3WA124 (3)
C51—C61—N11123.6 (3)Nd1—O3W—H3WB121 (3)
C51—C61—H61118.2H3WA—O3W—H3WB109.0 (17)
N11—C61—H61118.2H4WA—O4W—H4WB103.3 (16)
O41—C71—O31122.6 (3)H5WA—O5W—H5WB105.3 (16)
O41—C71—C51119.6 (3)H6WA—O6W—H6WB108.0 (17)
O31—C71—C51117.8 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O43i0.85 (3)1.93 (3)2.692 (3)150 (4)
O1W—H1WB···O13ii0.85 (2)2.02 (2)2.860 (3)170 (3)
O2W—H2WA···O41iii0.85 (2)1.83 (2)2.670 (3)169 (3)
O2W—H2WB···O4Wiv0.85 (2)2.41 (2)2.852 (4)113 (2)
O3W—H3WA···O21v0.83 (4)2.25 (4)3.048 (4)160 (4)
O3W—H3WB···O12vi0.84 (2)2.19 (2)2.964 (4)155 (3)
O4W—H4WA···O110.86 (2)1.98 (2)2.745 (4)148 (3)
O4W—H4WB···O32vii0.85 (3)2.05 (3)2.822 (3)149 (3)
O5W—H5WA···O420.85 (4)1.85 (4)2.703 (4)175 (4)
O5W—H5WB···O22vi0.85 (2)2.15 (2)2.999 (4)173 (2)
O6W—H6WA···O12viii0.85 (4)2.22 (3)3.026 (4)159 (4)
O6W—H6WB···O420.84 (3)2.25 (3)3.083 (4)170 (4)
N11—H11···O41ix0.861.972.817 (3)170
N31—H31···O5Wvii0.861.902.756 (4)171
N12—H12···O4W0.861.852.698 (4)168
N32—H32···O13ii0.862.543.312 (4)150
N13—H13···O43x0.861.882.733 (5)172
N33—H33···O6W0.862.042.888 (4)169
C61—H61···O2Wix0.932.393.285 (4)161
Symmetry codes: (i) x+1, y+1/2, z+2; (ii) x, y+1, z; (iii) x+2, y1/2, z+2; (iv) x+2, y1/2, z+1; (v) x1, y, z; (vi) x+1, y1/2, z+1; (vii) x+2, y+1/2, z+1; (viii) x, y1, z; (ix) x+2, y+1/2, z+2; (x) x+1, y1/2, z+2.
 

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