Download citation
Download citation
link to html
Three isotypic rare earth complexes, catena-poly[[aqua­bis­(but-2-enoato-κ2O,O′)yttrium(III)]-bis­(μ-but-2-enoato)-κ3O,O′:O3O:O,O′-[aqua­bis­(but-2-enoato-κ2O,O′)yttrium(III)]-μ-4,4′-(ethane-1,2-di­yl)di­pyridine-κ2N:N′], [Y2(C4H5O2)6(C12H12N2)(H2O)2], the gadolinium(III) analogue, [Gd2(C4H5O2)6(C12H12N2)(H2O)2], and the gadolinium(III) analogue with a 4,4′-(ethene-1,2-di­yl)di­pyridine bridging ligand, [Gd2(C4H5O2)6(C12H10N2)(H2O)2], are one-dimensional coordination polymers made up of centrosymmetric dinuclear [M(but-2-enoato)3(H2O)]2 units (M = rare earth), further bridged by cen­tro­symmetric 4,4′-(ethane-1,2-di­yl)di­pyridine or 4,4′-(ethene-1,2-di­yl)di­pyridine spacers into sets of chains parallel to the [20\overline{1}] direction. There are intra-chain and inter-chain hydrogen bonds in the structures, the former providing cohesion of the linear arrays and the latter promoting the formation of broad planes parallel to (010).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615004751/fp3007sup1.cif
Contains datablocks I, II, III, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229615004751/fp3007Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229615004751/fp3007IIsup3.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229615004751/fp3007IIIsup4.hkl
Contains datablock III

CCDC references: 1052638; 1052637; 1052636

Computing details top

For all compounds, data collection: SMART-NT (Bruker, 2001); cell refinement: SAINT-NT (Bruker, 2001); data reduction: SAINT-NT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

(I) catena-Poly[[aquabis(but-2-enoato-κ2O:O')yttrium(III)]-bis(µ-but-2-enoato)-κ3O,O':O;κ3O:O,O-[aquabis(but-2-enoato-κ2O:O')yttrium(III)]-µ-4,4'-(ethane-1,2-diyl)dipyridine-κ2N:N'] top
Crystal data top
[Y2(C4H5O2)6(C12H12N2)(H2O)2]Z = 1
Mr = 908.57F(000) = 466
Triclinic, P1Dx = 1.551 Mg m3
a = 8.5138 (11) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.5593 (13) ÅCell parameters from 4233 reflections
c = 12.2415 (15) Åθ = 2.4–27.1°
α = 66.699 (2)°µ = 3.04 mm1
β = 74.443 (2)°T = 150 K
γ = 85.953 (2)°Block, colourless
V = 972.9 (2) Å30.32 × 0.20 × 0.14 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3695 reflections with I > 2σ(I)
CCD rotation images, thin slices scansRint = 0.014
Absorption correction: multi-scan
(SADABS in SAINT-NT; Bruker, 2001)
θmax = 27.9°, θmin = 1.9°
Tmin = 0.45, Tmax = 0.64h = 1110
7405 measured reflectionsk = 1313
4123 independent reflectionsl = 1516
Refinement top
Refinement on F27 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.028H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.068 w = 1/[σ2(Fo2) + (0.0357P)2 + 0.5802P]
where P = (Fo2 + 2Fc2)/3
S = 0.96(Δ/σ)max = 0.001
4123 reflectionsΔρmax = 0.47 e Å3
257 parametersΔρmin = 0.34 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Y10.70452 (2)0.58755 (2)0.35808 (2)0.02380 (7)
O110.91395 (19)0.67715 (16)0.42416 (15)0.0337 (3)
O210.7830 (2)0.81998 (17)0.29651 (16)0.0400 (4)
C110.8840 (3)0.8000 (2)0.3595 (2)0.0308 (5)
C210.9654 (3)0.9182 (3)0.3608 (2)0.0408 (6)
H211.03860.90070.41120.049*
C310.9403 (4)1.0465 (3)0.2948 (3)0.0535 (7)
H310.86661.05980.24540.064*
C411.0144 (5)1.1742 (3)0.2886 (4)0.0771 (11)
H41A1.08441.14860.34530.116*
H41B0.92771.23180.31210.116*
H41C1.07991.22570.20440.116*
O120.6708 (2)0.70214 (18)0.15051 (14)0.0394 (4)
O220.46661 (18)0.70030 (17)0.30240 (14)0.0361 (4)
C120.5294 (3)0.7375 (2)0.1876 (2)0.0279 (4)
C220.4401 (3)0.8223 (2)0.0971 (2)0.0356 (5)
H220.49380.84950.01210.043*
C320.2916 (3)0.8624 (3)0.1267 (2)0.0435 (6)
H320.23980.83510.21210.052*
C420.1954 (4)0.9476 (3)0.0382 (3)0.0645 (9)
H42A0.18001.03870.04210.097*
H42B0.08880.90150.06050.097*
H42C0.25470.95820.04560.097*
O130.6582 (2)0.40243 (17)0.30043 (14)0.0362 (4)
O230.46855 (18)0.39992 (15)0.46224 (13)0.0299 (3)
C130.5347 (3)0.3446 (2)0.38594 (19)0.0268 (4)
C230.4625 (3)0.2154 (2)0.3978 (2)0.0360 (5)
H230.37470.17060.46780.043*
C330.5127 (3)0.1586 (3)0.3171 (2)0.0411 (6)
H330.60300.20350.24930.049*
C430.4428 (4)0.0315 (3)0.3208 (3)0.0620 (8)
H43A0.35960.01160.39890.093*
H43B0.52970.03320.31410.093*
H43C0.39310.05530.25200.093*
N140.9801 (2)0.5708 (2)0.21965 (17)0.0321 (4)
C141.1051 (3)0.5119 (2)0.2657 (2)0.0332 (5)
H141.09270.48570.35140.040*
C241.2504 (3)0.4870 (3)0.1962 (2)0.0393 (6)
H241.33470.44460.23440.047*
C341.2746 (3)0.5234 (3)0.0712 (2)0.0477 (7)
C441.1478 (3)0.5873 (4)0.0229 (2)0.0581 (8)
H441.15880.61720.06290.070*
C541.0051 (3)0.6084 (3)0.0983 (2)0.0505 (7)
H540.91980.65200.06190.061*
C64A1.4370 (6)0.5471 (7)0.0260 (5)0.0453 (12)0.379 (6)
H64A1.42160.53030.09660.054*0.379 (6)
H64B1.47600.64420.05650.054*0.379 (6)
C64B1.4222 (3)0.4680 (6)0.0027 (5)0.0453 (12)0.621 (6)
H64C1.42270.36650.04550.054*0.621 (6)
H64D1.41450.48940.08200.054*0.621 (6)
O1W0.79346 (18)0.39023 (17)0.50559 (14)0.0335 (4)
H1WA0.7193 (19)0.353 (3)0.5719 (12)0.050*
H1WB0.8825 (14)0.374 (3)0.527 (2)0.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Y10.01895 (10)0.02716 (11)0.02459 (11)0.00391 (7)0.00496 (7)0.01041 (8)
O110.0292 (8)0.0324 (8)0.0388 (9)0.0036 (6)0.0108 (7)0.0121 (7)
O210.0374 (9)0.0327 (9)0.0518 (10)0.0014 (7)0.0226 (8)0.0116 (8)
C110.0220 (10)0.0336 (12)0.0356 (12)0.0012 (9)0.0032 (9)0.0151 (10)
C210.0336 (13)0.0397 (14)0.0539 (15)0.0008 (10)0.0151 (11)0.0204 (12)
C310.0463 (16)0.0405 (15)0.080 (2)0.0016 (12)0.0247 (15)0.0252 (15)
C410.078 (2)0.0411 (17)0.122 (3)0.0011 (16)0.043 (2)0.031 (2)
O120.0344 (9)0.0505 (10)0.0315 (8)0.0161 (8)0.0095 (7)0.0160 (8)
O220.0246 (8)0.0458 (10)0.0289 (8)0.0059 (7)0.0061 (6)0.0068 (7)
C120.0272 (11)0.0262 (11)0.0312 (11)0.0024 (9)0.0111 (9)0.0101 (9)
C220.0378 (13)0.0352 (12)0.0318 (12)0.0050 (10)0.0139 (10)0.0085 (10)
C320.0362 (13)0.0429 (14)0.0445 (14)0.0044 (11)0.0176 (11)0.0059 (11)
C420.0471 (17)0.064 (2)0.071 (2)0.0094 (15)0.0341 (16)0.0043 (16)
O130.0366 (9)0.0397 (9)0.0329 (8)0.0034 (7)0.0012 (7)0.0191 (7)
O230.0290 (8)0.0343 (8)0.0309 (8)0.0059 (6)0.0077 (6)0.0183 (7)
C130.0268 (11)0.0305 (11)0.0263 (10)0.0060 (9)0.0098 (9)0.0132 (9)
C230.0327 (12)0.0338 (12)0.0416 (13)0.0007 (10)0.0058 (10)0.0171 (10)
C330.0417 (14)0.0394 (14)0.0488 (15)0.0066 (11)0.0137 (11)0.0238 (12)
C430.067 (2)0.0500 (17)0.092 (2)0.0103 (15)0.0308 (18)0.0469 (17)
N140.0241 (9)0.0394 (11)0.0310 (10)0.0044 (8)0.0029 (7)0.0152 (8)
C140.0277 (11)0.0415 (13)0.0282 (11)0.0028 (10)0.0035 (9)0.0141 (10)
C240.0251 (11)0.0544 (15)0.0424 (14)0.0114 (10)0.0106 (10)0.0236 (12)
C340.0223 (12)0.086 (2)0.0463 (15)0.0086 (12)0.0059 (10)0.0409 (15)
C440.0342 (14)0.107 (3)0.0319 (13)0.0099 (15)0.0058 (11)0.0292 (15)
C540.0317 (13)0.082 (2)0.0343 (13)0.0168 (13)0.0092 (10)0.0207 (14)
C64A0.0311 (16)0.066 (3)0.052 (3)0.009 (2)0.0047 (16)0.042 (3)
C64B0.0311 (16)0.066 (3)0.052 (3)0.009 (2)0.0047 (16)0.042 (3)
O1W0.0223 (8)0.0379 (9)0.0313 (8)0.0030 (7)0.0070 (7)0.0045 (7)
Geometric parameters (Å, º) top
Y1—O23i2.3432 (14)O23—C131.278 (2)
Y1—O212.3530 (16)O23—Y1i2.3433 (14)
Y1—O1W2.3895 (15)C13—C231.475 (3)
Y1—O222.3965 (15)C23—C331.312 (3)
Y1—O132.4133 (16)C23—H230.9500
Y1—O122.4317 (16)C33—C431.486 (4)
Y1—O112.5191 (16)C33—H330.9500
Y1—N142.5402 (18)C43—H43A0.9800
Y1—O232.6032 (15)C43—H43B0.9800
O11—C111.274 (3)C43—H43C0.9800
O21—C111.257 (3)N14—C541.336 (3)
C11—C211.478 (3)N14—C141.337 (3)
C21—C311.311 (4)C14—C241.375 (3)
C21—H210.9500C14—H140.9500
C31—C411.495 (4)C24—C341.381 (3)
C31—H310.9500C24—H240.9500
C41—H41A0.9800C34—C441.376 (4)
C41—H41B0.9800C34—C64A1.524 (4)
C41—H41C0.9800C34—C64B1.532 (4)
O12—C121.254 (3)C44—C541.378 (4)
O22—C121.266 (3)C44—H440.9500
C12—C221.476 (3)C54—H540.9500
C22—C321.307 (3)C64A—C64Aii1.502 (5)
C22—H220.9500C64A—H64A0.9900
C32—C421.501 (3)C64A—H64B0.9900
C32—H320.9500C64B—C64Bii1.504 (4)
C42—H42A0.9800C64B—H64C0.9900
C42—H42B0.9800C64B—H64D0.9900
C42—H42C0.9800O1W—H1WA0.848 (5)
O13—C131.253 (3)O1W—H1WB0.849 (5)
O23i—Y1—O2187.70 (6)H41A—C41—H41B109.5
O23i—Y1—O1W81.60 (5)C31—C41—H41C109.5
O21—Y1—O1W127.07 (6)H41A—C41—H41C109.5
O23i—Y1—O2273.71 (5)H41B—C41—H41C109.5
O21—Y1—O2279.19 (6)C12—O12—Y193.00 (13)
O1W—Y1—O22143.32 (5)C12—O22—Y194.33 (12)
O23i—Y1—O13118.77 (5)O12—C12—O22119.13 (19)
O21—Y1—O13148.45 (6)O12—C12—C22119.5 (2)
O1W—Y1—O1376.93 (6)O22—C12—C22121.3 (2)
O22—Y1—O1391.50 (6)O12—C12—Y160.37 (11)
O23i—Y1—O12126.38 (5)O22—C12—Y158.80 (11)
O21—Y1—O1275.06 (6)C22—C12—Y1177.47 (16)
O1W—Y1—O12147.80 (6)C32—C22—C12124.1 (2)
O22—Y1—O1253.49 (5)C32—C22—H22118.0
O13—Y1—O1275.22 (6)C12—C22—H22118.0
O23i—Y1—O1182.28 (5)C22—C32—C42126.0 (3)
O21—Y1—O1153.26 (5)C22—C32—H32117.0
O1W—Y1—O1173.93 (5)C42—C32—H32117.0
O22—Y1—O11127.34 (6)C32—C42—H42A109.5
O13—Y1—O11140.75 (5)C32—C42—H42B109.5
O12—Y1—O11120.74 (6)H42A—C42—H42B109.5
O23i—Y1—N14154.14 (6)C32—C42—H42C109.5
O21—Y1—N1485.79 (6)H42A—C42—H42C109.5
O1W—Y1—N1482.47 (6)H42B—C42—H42C109.5
O22—Y1—N14129.16 (6)C13—O13—Y199.15 (13)
O13—Y1—N1476.86 (6)C13—O23—Y1i156.72 (14)
O12—Y1—N1475.75 (6)C13—O23—Y189.53 (12)
O11—Y1—N1473.78 (6)Y1i—O23—Y1112.60 (6)
O23i—Y1—O2367.40 (6)O13—C13—O23119.52 (19)
O21—Y1—O23147.13 (5)O13—C13—C23120.78 (19)
O1W—Y1—O2372.06 (5)O23—C13—C23119.69 (19)
O22—Y1—O2373.56 (5)O13—C13—Y155.51 (11)
O13—Y1—O2351.51 (5)O23—C13—Y164.23 (11)
O12—Y1—O23102.03 (5)C23—C13—Y1174.85 (15)
O11—Y1—O23136.94 (5)C33—C23—C13123.7 (2)
N14—Y1—O23125.84 (5)C33—C23—H23118.1
O23i—Y1—C12100.10 (6)C13—C23—H23118.1
O21—Y1—C1274.95 (6)C23—C33—C43126.7 (3)
O1W—Y1—C12157.95 (6)C23—C33—H33116.6
O22—Y1—C1226.87 (6)C43—C33—H33116.6
O13—Y1—C1283.17 (6)C33—C43—H43A109.5
O12—Y1—C1226.63 (6)C33—C43—H43B109.5
O11—Y1—C12128.12 (6)H43A—C43—H43B109.5
N14—Y1—C12102.30 (6)C33—C43—H43C109.5
O23—Y1—C1288.18 (6)H43A—C43—H43C109.5
O23i—Y1—C1183.79 (6)H43B—C43—H43C109.5
O21—Y1—C1126.31 (6)C54—N14—C14115.69 (19)
O1W—Y1—C11100.79 (6)C54—N14—Y1122.36 (15)
O22—Y1—C11102.99 (6)C14—N14—Y1121.67 (14)
O13—Y1—C11156.18 (6)N14—C14—C24123.8 (2)
O12—Y1—C1198.19 (6)N14—C14—H14118.1
O11—Y1—C1126.96 (6)C24—C14—H14118.1
N14—Y1—C1179.33 (6)C14—C24—C34120.4 (2)
O23—Y1—C11150.92 (6)C14—C24—H24119.8
C12—Y1—C11101.25 (6)C34—C24—H24119.8
O23i—Y1—C1393.45 (6)C44—C34—C24116.0 (2)
O21—Y1—C13161.29 (6)C44—C34—C64A113.2 (2)
O1W—Y1—C1371.47 (6)C24—C34—C64A127.3 (3)
O22—Y1—C1383.21 (6)C44—C34—C64B124.5 (3)
O13—Y1—C1325.33 (5)C24—C34—C64B118.4 (3)
O12—Y1—C1389.40 (6)C34—C44—C54120.5 (2)
O11—Y1—C13145.39 (5)C34—C44—H44119.8
N14—Y1—C13100.64 (6)C54—C44—H44119.8
O23—Y1—C1326.24 (5)N14—C54—C44123.7 (2)
C12—Y1—C1386.48 (6)N14—C54—H54118.2
C11—Y1—C13172.13 (6)C44—C54—H54118.2
C11—O11—Y189.35 (13)C64Aii—C64A—C34111.1 (5)
C11—O21—Y197.59 (14)C64Aii—C64A—H64A109.4
O21—C11—O11119.7 (2)C34—C64A—H64A109.4
O21—C11—C21120.3 (2)C64Aii—C64A—H64B109.4
O11—C11—C21120.0 (2)C34—C64A—H64B109.4
O21—C11—Y156.10 (11)H64A—C64A—H64B108.0
O11—C11—Y163.69 (12)C64Bii—C64B—C34110.3 (3)
C21—C11—Y1175.13 (16)C64Bii—C64B—H64C109.6
C31—C21—C11122.3 (2)C34—C64B—H64C109.6
C31—C21—H21118.9C64Bii—C64B—H64D109.6
C11—C21—H21118.9C34—C64B—H64D109.6
C21—C31—C41127.3 (3)H64C—C64B—H64D108.1
C21—C31—H31116.4Y1—O1W—H1WA113.1 (15)
C41—C31—H31116.4Y1—O1W—H1WB132.5 (18)
C31—C41—H41A109.5H1WA—O1W—H1WB105.2 (12)
C31—C41—H41B109.5
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+3, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O22i0.85 (1)1.83 (1)2.660 (2)168 (2)
C54—H54···O120.952.242.936 (3)130
O1W—H1WB···O11iii0.85 (1)1.96 (1)2.804 (2)177 (3)
C14—H14···O11iii0.952.593.485 (3)157
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+2, y+1, z+1.
(II) catena-Poly[[aquabis(but-2-enoato-κ2O:O')gadolinium(III)]-bis(µ-but-2-enoato)-κ3O,O':O;κ3O:O,O-[aquabis(but-2-enoato-κ2O:O')gadolinium(III)]-µ-4,4'-(ethane-1,2-diyl)dipyridine-κ2N:N'] top
Crystal data top
[Gd2(C4H5O2)6(C12H12N2)(H2O)2]Z = 1
Mr = 1045.25F(000) = 516
Triclinic, P1Dx = 1.803 Mg m3
a = 8.516 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.546 (3) ÅCell parameters from 4356 reflections
c = 12.139 (3) Åθ = 2.4–26.7°
α = 66.473 (4)°µ = 3.48 mm1
β = 74.612 (5)°T = 150 K
γ = 86.407 (4)°Block, colourless
V = 962.5 (5) Å30.18 × 0.16 × 0.10 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3983 reflections with I > 2σ(I)
CCD rotation images, thin slices scansRint = 0.011
Absorption correction: multi-scan
(SADABS in SAINT-NT; Bruker, 2001)
θmax = 27.8°, θmin = 1.9°
Tmin = 0.58, Tmax = 0.70h = 1111
7986 measured reflectionsk = 1313
4093 independent reflectionsl = 1515
Refinement top
Refinement on F23 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.018H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.046 w = 1/[σ2(Fo2) + (0.023P)2 + 1.0936P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.001
4093 reflectionsΔρmax = 1.43 e Å3
253 parametersΔρmin = 0.58 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Gd10.70525 (2)0.58980 (2)0.35712 (2)0.01333 (4)
O110.9127 (2)0.68256 (17)0.42521 (16)0.0187 (3)
O210.7812 (2)0.82850 (18)0.29644 (17)0.0226 (4)
C110.8831 (3)0.8068 (2)0.3598 (2)0.0176 (5)
C210.9675 (3)0.9248 (3)0.3614 (3)0.0233 (5)
H21A1.04070.90700.41220.028*
C310.9423 (3)1.0544 (3)0.2931 (3)0.0297 (6)
H31A0.86891.06770.24300.036*
C411.0182 (4)1.1816 (3)0.2871 (4)0.0428 (8)
H41A0.97991.26380.22840.064*0.5
H41B1.13711.18050.25910.064*0.5
H41C0.98741.18420.36990.064*0.5
H41D1.08981.15520.34320.064*0.5
H41E0.93251.23850.31250.064*0.5
H41F1.08221.23480.20170.064*0.5
O120.6724 (2)0.70889 (19)0.14449 (16)0.0223 (4)
O220.4647 (2)0.70161 (18)0.29929 (16)0.0207 (4)
C120.5295 (3)0.7411 (2)0.1825 (2)0.0170 (5)
C220.4392 (3)0.8249 (2)0.0913 (2)0.0201 (5)
H22A0.49110.85230.00510.024*
C320.2890 (3)0.8636 (3)0.1244 (3)0.0241 (5)
H32A0.23900.83480.21100.029*
C420.1917 (4)0.9488 (3)0.0368 (3)0.0354 (7)
H42A0.08820.96920.08420.053*0.5
H42B0.17000.89740.00970.053*0.5
H42C0.25331.03570.02150.053*0.5
H42D0.25280.96570.04890.053*0.5
H42E0.17101.03750.04510.053*0.5
H42F0.08770.89920.05680.053*0.5
O130.6630 (2)0.40207 (18)0.29432 (16)0.0207 (4)
O230.4743 (2)0.39848 (17)0.45931 (15)0.0165 (3)
C130.5405 (3)0.3434 (2)0.3821 (2)0.0153 (4)
C230.4672 (3)0.2112 (3)0.3975 (2)0.0202 (5)
H23A0.38540.16250.47160.024*
C330.5113 (3)0.1586 (3)0.3120 (3)0.0243 (5)
H33A0.59620.20740.24000.029*
C430.4395 (4)0.0293 (3)0.3187 (3)0.0328 (6)
H43A0.50180.00760.24850.049*0.5
H43B0.32580.04290.31490.049*0.5
H43C0.44360.04730.39710.049*0.5
H43D0.34570.00550.39180.049*0.5
H43E0.52170.04070.32550.049*0.5
H43F0.40390.04940.24320.049*0.5
N140.9842 (2)0.5789 (2)0.21581 (19)0.0184 (4)
C141.1060 (3)0.5177 (3)0.2662 (2)0.0188 (5)
H14A1.09270.49560.35210.023*
C241.2492 (3)0.4851 (3)0.1999 (2)0.0224 (5)
H24A1.33150.44170.24020.027*
C341.2730 (3)0.5158 (3)0.0744 (3)0.0270 (6)
C441.1516 (3)0.5846 (3)0.0197 (3)0.0290 (6)
H44A1.16510.61210.06700.035*
C541.0105 (3)0.6131 (3)0.0926 (2)0.0255 (6)
H54A0.92790.65910.05380.031*
C641.4220 (3)0.4679 (4)0.0036 (3)0.0374 (7)
H64A1.42460.36600.04480.045*
H64B1.41300.49100.08190.045*
O1W0.7965 (2)0.38666 (18)0.50712 (16)0.0192 (3)
H1WA0.725 (2)0.345 (3)0.5754 (14)0.029*
H1WB0.8873 (15)0.365 (3)0.525 (2)0.029*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Gd10.01008 (6)0.01575 (7)0.01382 (6)0.00236 (4)0.00331 (4)0.00569 (5)
O110.0150 (8)0.0194 (8)0.0213 (8)0.0020 (7)0.0067 (7)0.0068 (7)
O210.0212 (9)0.0195 (9)0.0283 (9)0.0018 (7)0.0130 (8)0.0068 (7)
C110.0117 (10)0.0199 (12)0.0204 (12)0.0002 (9)0.0012 (9)0.0089 (9)
C210.0175 (12)0.0267 (13)0.0291 (13)0.0002 (10)0.0075 (10)0.0136 (11)
C310.0261 (14)0.0235 (13)0.0410 (16)0.0002 (11)0.0119 (12)0.0121 (12)
C410.0422 (18)0.0262 (15)0.066 (2)0.0015 (13)0.0253 (17)0.0164 (15)
O120.0194 (9)0.0281 (9)0.0183 (8)0.0093 (7)0.0058 (7)0.0087 (7)
O220.0138 (8)0.0266 (9)0.0169 (8)0.0038 (7)0.0042 (7)0.0039 (7)
C120.0170 (11)0.0145 (11)0.0200 (11)0.0006 (9)0.0068 (9)0.0061 (9)
C220.0236 (12)0.0178 (11)0.0185 (12)0.0029 (9)0.0092 (10)0.0047 (9)
C320.0214 (13)0.0220 (12)0.0241 (13)0.0017 (10)0.0095 (10)0.0021 (10)
C420.0260 (14)0.0352 (16)0.0398 (17)0.0058 (12)0.0195 (13)0.0034 (13)
O130.0197 (9)0.0239 (9)0.0190 (8)0.0012 (7)0.0004 (7)0.0117 (7)
O230.0144 (8)0.0191 (8)0.0177 (8)0.0024 (6)0.0041 (6)0.0094 (7)
C130.0129 (10)0.0187 (11)0.0172 (11)0.0048 (9)0.0085 (9)0.0077 (9)
C230.0181 (12)0.0196 (12)0.0235 (12)0.0020 (9)0.0049 (10)0.0097 (10)
C330.0230 (13)0.0243 (13)0.0304 (14)0.0045 (10)0.0096 (11)0.0148 (11)
C430.0358 (16)0.0295 (15)0.0456 (17)0.0061 (12)0.0167 (14)0.0246 (13)
N140.0131 (9)0.0226 (10)0.0180 (10)0.0018 (8)0.0021 (8)0.0081 (8)
C140.0156 (11)0.0213 (12)0.0181 (11)0.0013 (9)0.0026 (9)0.0077 (9)
C240.0163 (12)0.0284 (13)0.0266 (13)0.0054 (10)0.0077 (10)0.0143 (11)
C340.0143 (12)0.0449 (17)0.0281 (14)0.0045 (11)0.0042 (10)0.0222 (13)
C440.0191 (13)0.0492 (18)0.0190 (13)0.0027 (12)0.0031 (10)0.0153 (12)
C540.0168 (12)0.0386 (15)0.0191 (12)0.0050 (11)0.0044 (10)0.0101 (11)
C640.0218 (14)0.063 (2)0.0395 (17)0.0072 (14)0.0056 (12)0.0343 (16)
O1W0.0117 (8)0.0226 (9)0.0187 (9)0.0024 (7)0.0048 (7)0.0031 (7)
Geometric parameters (Å, º) top
Gd1—O23i2.3890 (17)C42—H42E0.9800
Gd1—O212.4019 (19)C42—H42F0.9800
Gd1—O222.4247 (17)O13—C131.253 (3)
Gd1—O1W2.4367 (17)O23—C131.283 (3)
Gd1—O122.4635 (18)O23—Gd1i2.3890 (17)
Gd1—O132.4638 (18)C13—C231.485 (3)
Gd1—O112.5291 (17)C23—C331.324 (4)
Gd1—N142.561 (2)C23—H23A0.9500
Gd1—O232.5848 (17)C33—C431.493 (4)
O11—C111.282 (3)C33—H33A0.9500
O21—C111.260 (3)C43—H43A0.9800
C11—C211.484 (3)C43—H43B0.9800
C21—C311.325 (4)C43—H43C0.9800
C21—H21A0.9500C43—H43D0.9800
C31—C411.494 (4)C43—H43E0.9800
C31—H31A0.9500C43—H43F0.9800
C41—H41A0.9800N14—C141.343 (3)
C41—H41B0.9800N14—C541.349 (3)
C41—H41C0.9800C14—C241.378 (3)
C41—H41D0.9800C14—H14A0.9500
C41—H41E0.9800C24—C341.385 (4)
C41—H41F0.9800C24—H24A0.9500
O12—C121.258 (3)C34—C441.386 (4)
O22—C121.277 (3)C34—C641.513 (4)
C12—C221.477 (3)C44—C541.386 (4)
C22—C321.325 (4)C44—H44A0.9500
C22—H22A0.9500C54—H54A0.9500
C32—C421.495 (4)C64—C64ii1.495 (6)
C32—H32A0.9500C64—H64A0.9900
C42—H42A0.9800C64—H64B0.9900
C42—H42B0.9800O1W—H1WA0.850 (5)
C42—H42C0.9800O1W—H1WB0.850 (5)
C42—H42D0.9800
O23i—Gd1—O2186.72 (6)H41E—C41—H41F109.5
O23i—Gd1—O2273.21 (6)C12—O12—Gd192.89 (14)
O21—Gd1—O2278.99 (6)C12—O22—Gd194.21 (14)
O23i—Gd1—O1W82.89 (6)O12—C12—O22119.6 (2)
O21—Gd1—O1W127.66 (6)O12—C12—C22119.6 (2)
O22—Gd1—O1W143.36 (6)O22—C12—C22120.8 (2)
O23i—Gd1—O12125.51 (6)O12—C12—Gd160.67 (12)
O21—Gd1—O1274.94 (6)O22—C12—Gd158.96 (12)
O22—Gd1—O1253.26 (6)C22—C12—Gd1177.92 (17)
O1W—Gd1—O12147.39 (6)C32—C22—C12122.9 (2)
O23i—Gd1—O13119.61 (6)C32—C22—H22A118.5
O21—Gd1—O13148.34 (6)C12—C22—H22A118.5
O22—Gd1—O1391.51 (6)C22—C32—C42125.5 (3)
O1W—Gd1—O1376.44 (6)C22—C32—H32A117.3
O12—Gd1—O1375.22 (6)C42—C32—H32A117.3
O23i—Gd1—O1182.38 (6)C32—C42—H42A109.5
O21—Gd1—O1153.02 (6)C32—C42—H42B109.5
O22—Gd1—O11127.15 (6)H42A—C42—H42B109.5
O1W—Gd1—O1174.76 (6)C32—C42—H42C109.5
O12—Gd1—O11120.29 (6)H42A—C42—H42C109.5
O13—Gd1—O11140.83 (6)H42B—C42—H42C109.5
O23i—Gd1—N14154.58 (6)C32—C42—H42D109.5
O21—Gd1—N1485.98 (7)H42A—C42—H42D141.1
O22—Gd1—N14128.83 (6)H42B—C42—H42D56.3
O1W—Gd1—N1482.43 (6)H42C—C42—H42D56.3
O12—Gd1—N1475.64 (6)C32—C42—H42E109.5
O13—Gd1—N1476.60 (6)H42A—C42—H42E56.3
O11—Gd1—N1473.80 (6)H42B—C42—H42E141.1
O23i—Gd1—O2368.13 (6)H42C—C42—H42E56.3
O21—Gd1—O23147.23 (6)H42D—C42—H42E109.5
O22—Gd1—O2373.95 (6)C32—C42—H42F109.5
O1W—Gd1—O2371.51 (6)H42A—C42—H42F56.3
O12—Gd1—O23102.23 (6)H42B—C42—H42F56.3
O13—Gd1—O2351.56 (5)H42C—C42—H42F141.1
O11—Gd1—O23137.20 (5)H42D—C42—H42F109.5
N14—Gd1—O23125.57 (6)H42E—C42—H42F109.5
O23i—Gd1—C1299.50 (7)C13—O13—Gd197.20 (14)
O21—Gd1—C1274.89 (6)C13—O23—Gd1i156.50 (15)
O22—Gd1—C1226.83 (6)C13—O23—Gd190.76 (13)
O1W—Gd1—C12157.44 (6)Gd1i—O23—Gd1111.87 (6)
O12—Gd1—C1226.44 (6)O13—C13—O23120.1 (2)
O13—Gd1—C1283.05 (7)O13—C13—C23121.1 (2)
O11—Gd1—C12127.79 (6)O23—C13—C23118.8 (2)
N14—Gd1—C12102.02 (7)O13—C13—Gd157.42 (12)
O23—Gd1—C1288.44 (6)O23—C13—Gd162.99 (12)
O23i—Gd1—C1183.63 (6)C23—C13—Gd1175.55 (16)
O21—Gd1—C1126.16 (6)C33—C23—C13122.7 (2)
O22—Gd1—C11102.89 (7)C33—C23—H23A118.7
O1W—Gd1—C11101.54 (7)C13—C23—H23A118.7
O12—Gd1—C1197.71 (7)C23—C33—C43125.8 (3)
O13—Gd1—C11155.71 (6)C23—C33—H33A117.1
O11—Gd1—C1126.86 (6)C43—C33—H33A117.1
N14—Gd1—C1179.13 (7)C33—C43—H43A109.5
O23—Gd1—C11151.40 (6)C33—C43—H43B109.5
C12—Gd1—C11101.02 (7)H43A—C43—H43B109.5
O23i—Gd1—C1394.23 (6)C33—C43—H43C109.5
O21—Gd1—C13161.41 (6)H43A—C43—H43C109.5
O22—Gd1—C1383.51 (6)H43B—C43—H43C109.5
O1W—Gd1—C1370.78 (6)C33—C43—H43D109.5
O12—Gd1—C1389.60 (6)H43A—C43—H43D141.1
O13—Gd1—C1325.38 (6)H43B—C43—H43D56.3
O11—Gd1—C13145.53 (6)H43C—C43—H43D56.3
N14—Gd1—C13100.36 (7)C33—C43—H43E109.5
O23—Gd1—C1326.25 (6)H43A—C43—H43E56.3
C12—Gd1—C1386.66 (7)H43B—C43—H43E141.1
C11—Gd1—C13172.26 (6)H43C—C43—H43E56.3
C11—O11—Gd190.11 (14)H43D—C43—H43E109.5
C11—O21—Gd196.62 (14)C33—C43—H43F109.5
O21—C11—O11120.2 (2)H43A—C43—H43F56.3
O21—C11—C21120.2 (2)H43B—C43—H43F56.3
O11—C11—C21119.5 (2)H43C—C43—H43F141.1
O21—C11—Gd157.22 (12)H43D—C43—H43F109.5
O11—C11—Gd163.03 (12)H43E—C43—H43F109.5
C21—C11—Gd1176.71 (17)C14—N14—C54116.3 (2)
C31—C21—C11121.1 (2)C14—N14—Gd1119.88 (16)
C31—C21—H21A119.5C54—N14—Gd1123.05 (16)
C11—C21—H21A119.5N14—C14—C24123.6 (2)
C21—C31—C41126.3 (3)N14—C14—H14A118.2
C21—C31—H31A116.8C24—C14—H14A118.2
C41—C31—H31A116.8C14—C24—C34119.8 (2)
C31—C41—H41A109.5C14—C24—H24A120.1
C31—C41—H41B109.5C34—C24—H24A120.1
H41A—C41—H41B109.5C24—C34—C44117.3 (2)
C31—C41—H41C109.5C24—C34—C64120.3 (3)
H41A—C41—H41C109.5C44—C34—C64122.3 (3)
H41B—C41—H41C109.5C54—C44—C34119.5 (2)
C31—C41—H41D109.5C54—C44—H44A120.3
H41A—C41—H41D141.1C34—C44—H44A120.3
H41B—C41—H41D56.3N14—C54—C44123.4 (2)
H41C—C41—H41D56.3N14—C54—H54A118.3
C31—C41—H41E109.5C44—C54—H54A118.3
H41A—C41—H41E56.3C64ii—C64—C34113.0 (3)
H41B—C41—H41E141.1C64ii—C64—H64A109.0
H41C—C41—H41E56.3C34—C64—H64A109.0
H41D—C41—H41E109.5C64ii—C64—H64B109.0
C31—C41—H41F109.5C34—C64—H64B109.0
H41A—C41—H41F56.3H64A—C64—H64B107.8
H41B—C41—H41F56.3Gd1—O1W—H1WA115.3 (19)
H41C—C41—H41F141.1Gd1—O1W—H1WB134.0 (19)
H41D—C41—H41F109.5H1WA—O1W—H1WB104.5 (12)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+3, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O22i0.85 (1)1.84 (1)2.660 (2)163 (3)
C54—H54A···O120.952.302.981 (3)129
O1W—H1WB···O11iii0.85 (1)1.93 (1)2.778 (2)176 (3)
C14—H14A···O11iii0.952.593.454 (3)151
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+2, y+1, z+1.
(III) catena-Poly[[aquabis(but-2-enoato-κ2O:O')gadolinium(III)]-bis(µ-but-2-enoato)-κ3O,O':O;κ3O:O,O-[aquabis(but-2-enoato-κ2O:O')gadolinium(III)]-µ-4,4'-(ethene-1,2-diyl)dipyridine-κ2N:N'] top
Crystal data top
[Gd2(C4H5O2)6(C12H10N2)(H2O)2]Z = 1
Mr = 1043.23F(000) = 514
Triclinic, P1Dx = 1.818 Mg m3
a = 8.5736 (19) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.436 (2) ÅCell parameters from 3890 reflections
c = 11.995 (3) Åθ = 2.2–26.9°
α = 66.935 (4)°µ = 3.52 mm1
β = 74.909 (4)°T = 150 K
γ = 86.261 (4)°Block, colourless
V = 952.6 (4) Å30.18 × 0.18 × 0.12 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3829 reflections with I > 2σ(I)
CCD rotation images, thin slices scansRint = 0.017
Absorption correction: multi-scan
(SADABS in SAINT-NT; Bruker, 2001)
θmax = 27.9°, θmin = 1.9°
Tmin = 0.52, Tmax = 0.68h = 1011
8009 measured reflectionsk = 1313
4072 independent reflectionsl = 1515
Refinement top
Refinement on F23 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.023H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.054 w = 1/[σ2(Fo2) + (0.029P)2 + 0.3372P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max = 0.002
4072 reflectionsΔρmax = 1.48 e Å3
253 parametersΔρmin = 0.54 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Gd10.70405 (2)0.58490 (2)0.35685 (2)0.01365 (5)
O110.9125 (2)0.6791 (2)0.42359 (19)0.0186 (4)
O210.7823 (3)0.8257 (2)0.2924 (2)0.0219 (4)
C110.8833 (3)0.8042 (3)0.3572 (3)0.0170 (6)
C210.9677 (4)0.9226 (3)0.3583 (3)0.0221 (6)
H211.04090.90430.40960.026*
C310.9441 (4)1.0536 (3)0.2897 (3)0.0303 (7)
H310.87171.06790.23830.036*
C411.0198 (5)1.1810 (4)0.2850 (4)0.0406 (9)
H41A1.08231.15430.34790.061*
H41B0.93511.24330.30260.061*
H41C1.09161.22920.20150.061*
O120.6697 (2)0.6961 (2)0.14263 (19)0.0228 (5)
O220.4656 (2)0.6984 (2)0.29592 (18)0.0206 (4)
C120.5295 (4)0.7343 (3)0.1787 (3)0.0180 (6)
C220.4403 (4)0.8186 (3)0.0863 (3)0.0214 (6)
H220.49020.84070.00000.026*
C320.2955 (4)0.8650 (3)0.1167 (3)0.0232 (7)
H320.24720.84120.20340.028*
C420.2001 (4)0.9514 (4)0.0276 (4)0.0353 (8)
H42A0.19011.04470.02940.053*
H42B0.09230.90740.05220.053*
H42C0.25550.95890.05740.053*
O130.6599 (2)0.3918 (2)0.29775 (19)0.0204 (4)
O230.4728 (2)0.3951 (2)0.46150 (18)0.0170 (4)
C130.5367 (3)0.3364 (3)0.3847 (3)0.0158 (6)
C230.4608 (4)0.2047 (3)0.4001 (3)0.0193 (6)
H230.37890.15790.47430.023*
C330.5028 (4)0.1499 (3)0.3145 (3)0.0235 (6)
H330.58700.19720.24220.028*
C430.4292 (4)0.0203 (3)0.3217 (3)0.0321 (8)
H43A0.35140.02320.40330.048*
H43B0.51430.04470.31170.048*
H43C0.37360.04370.25490.048*
N140.9800 (3)0.5708 (3)0.2158 (2)0.0183 (5)
C141.1048 (4)0.5131 (3)0.2642 (3)0.0192 (6)
H141.09050.48500.35180.023*
C241.2515 (4)0.4924 (3)0.1945 (3)0.0205 (6)
H241.33480.45040.23430.025*
C341.2781 (3)0.5333 (3)0.0651 (3)0.0180 (6)
C441.1504 (4)0.5943 (3)0.0139 (3)0.0248 (7)
H441.16250.62450.07370.030*
C541.0055 (4)0.6110 (3)0.0907 (3)0.0256 (7)
H540.92000.65270.05340.031*
C641.4304 (4)0.5157 (3)0.0161 (3)0.0208 (6)
H64A1.43000.52750.09870.025*
O1W0.7943 (2)0.3827 (2)0.51072 (19)0.0194 (4)
H1WA0.726 (2)0.345 (3)0.5811 (14)0.029*
H1WB0.8863 (15)0.366 (3)0.526 (3)0.029*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Gd10.01133 (8)0.01504 (8)0.01343 (8)0.00129 (5)0.00256 (5)0.00484 (6)
O110.0143 (10)0.0188 (10)0.0204 (10)0.0010 (8)0.0048 (8)0.0050 (8)
O210.0189 (11)0.0180 (10)0.0273 (11)0.0004 (8)0.0101 (9)0.0046 (9)
C110.0110 (13)0.0204 (14)0.0176 (14)0.0013 (11)0.0016 (11)0.0083 (12)
C210.0186 (15)0.0236 (15)0.0269 (16)0.0012 (12)0.0068 (13)0.0120 (13)
C310.0282 (18)0.0254 (17)0.040 (2)0.0004 (14)0.0122 (15)0.0129 (15)
C410.042 (2)0.0229 (17)0.062 (3)0.0007 (16)0.025 (2)0.0145 (17)
O120.0183 (11)0.0295 (11)0.0180 (10)0.0065 (9)0.0037 (9)0.0080 (9)
O220.0150 (10)0.0265 (11)0.0155 (10)0.0030 (8)0.0033 (8)0.0039 (9)
C120.0193 (15)0.0148 (13)0.0199 (15)0.0004 (11)0.0056 (12)0.0062 (11)
C220.0263 (17)0.0196 (14)0.0165 (14)0.0002 (12)0.0073 (12)0.0037 (12)
C320.0222 (16)0.0195 (15)0.0239 (16)0.0000 (12)0.0072 (13)0.0034 (13)
C420.0281 (19)0.0297 (18)0.042 (2)0.0037 (15)0.0183 (16)0.0023 (16)
O130.0201 (11)0.0227 (11)0.0179 (10)0.0021 (8)0.0004 (9)0.0098 (9)
O230.0154 (10)0.0187 (10)0.0171 (10)0.0006 (8)0.0022 (8)0.0087 (8)
C130.0152 (14)0.0177 (13)0.0152 (14)0.0017 (11)0.0061 (11)0.0057 (11)
C230.0161 (15)0.0186 (14)0.0219 (15)0.0014 (11)0.0023 (12)0.0076 (12)
C330.0222 (16)0.0228 (15)0.0268 (16)0.0027 (12)0.0063 (13)0.0114 (13)
C430.038 (2)0.0262 (17)0.041 (2)0.0010 (14)0.0139 (16)0.0201 (15)
N140.0136 (12)0.0229 (12)0.0170 (12)0.0010 (10)0.0009 (10)0.0082 (10)
C140.0188 (15)0.0208 (14)0.0154 (14)0.0015 (11)0.0022 (11)0.0055 (12)
C240.0162 (15)0.0218 (15)0.0220 (15)0.0016 (12)0.0050 (12)0.0069 (12)
C340.0150 (14)0.0177 (14)0.0206 (15)0.0008 (11)0.0034 (11)0.0075 (12)
C440.0193 (16)0.0384 (18)0.0167 (15)0.0047 (13)0.0046 (12)0.0110 (13)
C540.0198 (16)0.0342 (17)0.0224 (16)0.0068 (13)0.0063 (13)0.0109 (14)
C640.0199 (15)0.0261 (15)0.0165 (14)0.0006 (12)0.0020 (12)0.0102 (12)
O1W0.0133 (11)0.0214 (11)0.0186 (11)0.0021 (8)0.0042 (9)0.0026 (9)
Geometric parameters (Å, º) top
Gd1—O23i2.3842 (19)C42—H42C0.9800
Gd1—O212.407 (2)O13—C131.254 (3)
Gd1—O222.429 (2)O23—C131.289 (3)
Gd1—O1W2.438 (2)O23—Gd1i2.3843 (19)
Gd1—O122.459 (2)C13—C231.484 (4)
Gd1—O132.463 (2)C23—C331.324 (4)
Gd1—O112.529 (2)C23—H230.9500
Gd1—N142.559 (2)C33—C431.492 (4)
Gd1—O232.5884 (19)C33—H330.9500
O11—C111.283 (3)C43—H43A0.9800
O21—C111.262 (3)C43—H43B0.9800
C11—C211.478 (4)C43—H43C0.9800
C21—C311.325 (4)N14—C141.344 (4)
C21—H210.9500N14—C541.351 (4)
C31—C411.492 (4)C14—C241.374 (4)
C31—H310.9500C14—H140.9500
C41—H41A0.9800C24—C341.398 (4)
C41—H41B0.9800C24—H240.9500
C41—H41C0.9800C34—C441.390 (4)
O12—C121.262 (4)C34—C641.461 (4)
O22—C121.277 (3)C44—C541.387 (4)
C12—C221.476 (4)C44—H440.9500
C22—C321.316 (4)C54—H540.9500
C22—H220.9500C64—C64ii1.332 (6)
C32—C421.493 (4)C64—H64A0.9500
C32—H320.9500O1W—H1WA0.850 (5)
C42—H42A0.9800O1W—H1WB0.848 (5)
C42—H42B0.9800
O23i—Gd1—O2186.48 (7)C11—C21—H21119.1
O23i—Gd1—O2273.04 (7)C21—C31—C41126.6 (3)
O21—Gd1—O2279.22 (7)C21—C31—H31116.7
O23i—Gd1—O1W83.21 (7)C41—C31—H31116.7
O21—Gd1—O1W127.29 (7)C31—C41—H41A109.5
O22—Gd1—O1W143.52 (7)C31—C41—H41B109.5
O23i—Gd1—O12125.46 (7)H41A—C41—H41B109.5
O21—Gd1—O1275.96 (7)C31—C41—H41C109.5
O22—Gd1—O1253.23 (7)H41A—C41—H41C109.5
O1W—Gd1—O12146.82 (7)H41B—C41—H41C109.5
O23i—Gd1—O13119.72 (7)C12—O12—Gd193.17 (17)
O21—Gd1—O13148.56 (7)C12—O22—Gd194.21 (17)
O22—Gd1—O1391.54 (7)O12—C12—O22119.3 (3)
O1W—Gd1—O1376.45 (7)O12—C12—C22120.2 (3)
O12—Gd1—O1374.50 (7)O22—C12—C22120.5 (3)
O23i—Gd1—O1182.66 (7)O12—C12—Gd160.35 (15)
O21—Gd1—O1153.04 (7)O22—C12—Gd159.01 (14)
O22—Gd1—O11127.54 (7)C22—C12—Gd1177.21 (19)
O1W—Gd1—O1174.38 (7)C32—C22—C12123.6 (3)
O12—Gd1—O11121.07 (7)C32—C22—H22118.2
O13—Gd1—O11140.40 (7)C12—C22—H22118.2
O23i—Gd1—N14154.59 (7)C22—C32—C42126.1 (3)
O21—Gd1—N1485.22 (8)C22—C32—H32117.0
O22—Gd1—N14128.47 (7)C42—C32—H32117.0
O1W—Gd1—N1482.85 (7)C32—C42—H42A109.5
O12—Gd1—N1475.40 (7)C32—C42—H42B109.5
O13—Gd1—N1477.17 (7)H42A—C42—H42B109.5
O11—Gd1—N1473.17 (7)C32—C42—H42C109.5
O23i—Gd1—O2368.24 (7)H42A—C42—H42C109.5
O21—Gd1—O23147.21 (7)H42B—C42—H42C109.5
O22—Gd1—O2373.76 (7)C13—O13—Gd197.60 (17)
O1W—Gd1—O2371.85 (7)C13—O23—Gd1i156.72 (18)
O12—Gd1—O23101.39 (7)C13—O23—Gd190.81 (16)
O13—Gd1—O2351.56 (6)Gd1i—O23—Gd1111.76 (7)
O11—Gd1—O23137.33 (6)O13—C13—O23119.8 (3)
N14—Gd1—O23126.32 (7)O13—C13—C23121.2 (3)
O23i—Gd1—C1299.27 (8)O23—C13—C23119.0 (2)
O21—Gd1—C1275.16 (7)O13—C13—Gd157.10 (14)
O22—Gd1—C1226.78 (8)O23—C13—Gd162.88 (14)
O1W—Gd1—C12157.54 (8)C23—C13—Gd1176.4 (2)
O12—Gd1—C1226.49 (8)C33—C23—C13122.6 (3)
O13—Gd1—C1283.10 (8)C33—C23—H23118.7
O11—Gd1—C12128.07 (7)C13—C23—H23118.7
N14—Gd1—C12101.73 (8)C23—C33—C43125.7 (3)
O23—Gd1—C1288.22 (7)C23—C33—H33117.2
O23i—Gd1—C1183.42 (7)C43—C33—H33117.2
O21—Gd1—C1126.19 (8)C33—C43—H43A109.5
O22—Gd1—C11103.13 (8)C33—C43—H43B109.5
O1W—Gd1—C11101.14 (8)H43A—C43—H43B109.5
O12—Gd1—C1198.78 (8)C33—C43—H43C109.5
O13—Gd1—C11155.74 (8)H43A—C43—H43C109.5
O11—Gd1—C1126.86 (7)H43B—C43—H43C109.5
N14—Gd1—C1178.58 (8)C14—N14—C54116.3 (3)
O23—Gd1—C11151.28 (7)C14—N14—Gd1121.29 (19)
C12—Gd1—C11101.33 (8)C54—N14—Gd1122.23 (19)
O23i—Gd1—C1394.42 (7)N14—C14—C24124.0 (3)
O21—Gd1—C13161.27 (7)N14—C14—H14118.0
O22—Gd1—C1383.15 (7)C24—C14—H14118.0
O1W—Gd1—C1371.30 (7)C14—C24—C34119.9 (3)
O12—Gd1—C1388.45 (7)C14—C24—H24120.0
O13—Gd1—C1325.30 (7)C34—C24—H24120.0
O11—Gd1—C13145.65 (7)C44—C34—C24116.6 (3)
N14—Gd1—C13101.05 (8)C44—C34—C64119.8 (3)
O23—Gd1—C1326.30 (7)C24—C34—C64123.6 (3)
C12—Gd1—C1386.24 (8)C54—C44—C34120.1 (3)
C11—Gd1—C13172.36 (8)C54—C44—H44120.0
C11—O11—Gd190.25 (16)C34—C44—H44120.0
C11—O21—Gd196.47 (17)N14—C54—C44123.1 (3)
O21—C11—O11120.2 (3)N14—C54—H54118.4
O21—C11—C21120.3 (3)C44—C54—H54118.4
O11—C11—C21119.5 (3)C64ii—C64—C34125.3 (4)
O21—C11—Gd157.34 (14)C64ii—C64—H64A117.3
O11—C11—Gd162.89 (14)C34—C64—H64A117.3
C21—C11—Gd1176.7 (2)Gd1—O1W—H1WA116 (2)
C31—C21—C11121.8 (3)Gd1—O1W—H1WB131 (2)
C31—C21—H21119.1H1WA—O1W—H1WB105.3 (12)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+3, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O22i0.85 (1)1.84 (1)2.661 (3)161 (3)
C54—H54···O120.952.242.938 (4)130
O1W—H1WB···O11iii0.85 (1)1.94 (1)2.788 (3)175 (3)
C14—H14···O11iii0.952.563.455 (4)157
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+2, y+1, z+1.
Selected bond lengths (Å) for (I), (II) and (III) top
(I) (M = Y)(II) (M = Gd)(III) (M = Gd)
M—O23i2.3432 (14)2.3890 (17)2.3842 (19)
M—O212.3530 (16)2.4019 (19)2.407 (2)
M—O1W2.3895 (15)2.4367 (17)2.438 (2)
M—O222.3965 (15)2.4247 (17)2.429 (2)
M—O132.4133 (16)2.4638 (18)2.463 (2)
M—O122.4317 (16)2.4635 (18)2.459 (2)
M—O112.5191 (16)2.5291 (17)2.529 (2)
M—N142.5402 (18)2.561 (2)2.559 (2)
M—O232.6032 (15)2.5848 (17)2.5884 (19)
C64—C64ii1.502 (5), 1.504 (4)1.495 (6)1.332 (6)
Symmetry codes: (i) -x + 1, -y + 1, -z + 1; (ii) -x + 3, -y + 1, -z.
Hydrogen-bond geometry (Å, °) for (I), (II) and (III) top
InteractionCompoundD—HH···AD···AD—H···A
O1W—H1WA···O22i(I)0.85 (1)1.83 (1)2.660 (2)168 (2)
(II)0.85 (1)1.84 (1)2.660 (2)163 (3)
(III)0.85 (1)1.84 (1)2.661 (3)161 (3)
C54—H54···O12(I)0.952.242.936 (3)130
(II)0.952.302.981 (3)129
(III)0.952.242.938 (4)130
O1W—H1WB···O11iii(I)0.85 (1)1.96 (1)2.804 (2)177 (3)
(II)0.85 (1)1.93 (1)2.778 (2)176 (3)
(III)0.85 (1)1.94 (1)2.788 (3)175 (3)
C14—H14···O11iii(I)0.952.593.485 (3)157
(II)0.952.593.454 (3)151
(III)0.952.563.455 (4)157
Symmetry codes: (i) -x + 1, -y + 1, -z + 1; (iii) -x + 2, -y + 1, -z + 1.
 

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds