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In the title polymeric heterometallic compound, {[Cu
3Gd(C
6H
4NO
2)
3Cl
3(H
2O)
2]·0.5H
2O}
n, comprising copper(I) and gadolinium(III) cations bridged by nicotinate (nic) ligands and chloride anions, the Gd
III centers display a bicapped trigonal prismatic geometry, defined by six carboxylate O atoms and two water molecules. For copper(I), one Cu center is three-coordinated by three chloride ions and displays a trigonal–planar geometry; the other two Cu centers are four-coordinated and display a very distorted tetrahedral geometry. The chloride anions act in μ
2- and μ
3-bridging modes, linking the Cu
I ions into an infinite chain. The nic ligand exhibits a tridentate coordination mode, with the carboxylate O atoms linking to two Gd
III ions and the N atom linking to one Cu
I ion. Thus, a novel three-dimensional heterometallic coordination polymer is constructed from Gd–carboxylate subunits and Cu—Cl chains. In addition, intra- and intermolecular O—H
O and O—H
Cl hydrogen bonds are also observed within the three-dimensional structure. Topologically, the framework represents an unusual 3,6-connected (4.8
2)
3(4
10.6
5) net.
Supporting information
CCDC reference: 833412
Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).
poly[[diaquatri-µ
2-chlorido-tri-µ
3-nicotinato-
tricopper(I)gadolinium(III)] hemiydrate]
top
Crystal data top
[Cu3Gd(C6H4NO2)3Cl3(H2O)2]·0.5H2O | F(000) = 1664 |
Mr = 865.52 | Dx = 2.250 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 1702 reflections |
a = 9.5388 (11) Å | θ = 2.5–25.9° |
b = 12.6589 (14) Å | µ = 5.40 mm−1 |
c = 21.400 (2) Å | T = 110 K |
β = 98.539 (1)° | Block, yellow |
V = 2555.4 (5) Å3 | 0.30 × 0.25 × 0.21 mm |
Z = 4 | |
Data collection top
Bruker APEXII area-detector diffractometer | 4591 independent reflections |
Radiation source: fine-focus sealed tube | 3561 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
φ and ω scans | θmax = 25.2°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→7 |
Tmin = 0.228, Tmax = 0.334 | k = −15→13 |
12988 measured reflections | l = −25→23 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0474P)2 + 7.0683P] where P = (Fo2 + 2Fc2)/3 |
4591 reflections | (Δ/σ)max = 0.001 |
334 parameters | Δρmax = 1.64 e Å−3 |
0 restraints | Δρmin = −1.41 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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 > 2sigma(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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
Gd1 | 0.23187 (3) | 0.47896 (3) | 0.495689 (16) | 0.01964 (12) | |
Cu1 | 0.48905 (12) | 0.83009 (10) | 0.73655 (6) | 0.0596 (4) | |
Cu2 | 0.36048 (10) | −0.05740 (8) | 0.37544 (5) | 0.0406 (3) | |
Cu3 | 0.49387 (13) | −0.10681 (11) | 0.26759 (6) | 0.0635 (4) | |
Cl1 | 0.5019 (2) | −0.21584 (15) | 0.35562 (10) | 0.0390 (5) | |
Cl2 | 0.3585 (2) | 0.03707 (17) | 0.24938 (10) | 0.0466 (5) | |
Cl3 | 0.6236 (3) | −0.18044 (19) | 0.19970 (12) | 0.0587 (7) | |
O1 | 0.1562 (5) | 0.5733 (4) | 0.5810 (2) | 0.0341 (12) | |
O1W | 0.3980 (5) | 0.4442 (4) | 0.5979 (2) | 0.0270 (11) | |
H1W | 0.3645 | 0.4696 | 0.6294 | 0.041* | |
H2W | 0.4078 | 0.3800 | 0.6094 | 0.041* | |
O2 | −0.0710 (5) | 0.6146 (4) | 0.5804 (2) | 0.0352 (13) | |
O2W | 0.3096 (6) | 0.5051 (4) | 0.3910 (2) | 0.0372 (13) | |
H3W | 0.3906 | 0.5332 | 0.4016 | 0.056* | |
H4W | 0.3179 | 0.4415 | 0.3793 | 0.056* | |
O3 | 0.3759 (5) | 0.3303 (4) | 0.4794 (2) | 0.0280 (11) | |
O4 | 0.5974 (5) | 0.3886 (4) | 0.4942 (2) | 0.0329 (12) | |
O5 | 0.0849 (5) | −0.3872 (4) | 0.4496 (2) | 0.0350 (13) | |
O6 | −0.1421 (5) | −0.3439 (4) | 0.4438 (2) | 0.0356 (13) | |
N1 | 0.2850 (7) | 0.7934 (5) | 0.7181 (3) | 0.0324 (15) | |
N2 | 0.4971 (7) | 0.0403 (5) | 0.4192 (3) | 0.0309 (15) | |
N3 | 0.1693 (6) | −0.1110 (5) | 0.3604 (3) | 0.0322 (15) | |
C1 | 0.1004 (7) | 0.6971 (5) | 0.6551 (3) | 0.0250 (16) | |
C2 | 0.2414 (7) | 0.7264 (6) | 0.6718 (3) | 0.0286 (17) | |
H2 | 0.3099 | 0.6969 | 0.6489 | 0.034* | |
C3 | 0.1882 (9) | 0.8330 (6) | 0.7516 (4) | 0.038 (2) | |
H3 | 0.2188 | 0.8791 | 0.7860 | 0.046* | |
C4 | 0.0476 (10) | 0.8088 (6) | 0.7378 (4) | 0.042 (2) | |
H4 | −0.0182 | 0.8390 | 0.7620 | 0.050* | |
C5 | 0.0009 (8) | 0.7408 (6) | 0.6889 (3) | 0.0311 (17) | |
H5 | −0.0969 | 0.7241 | 0.6785 | 0.037* | |
C6 | 0.0579 (8) | 0.6211 (6) | 0.6007 (3) | 0.0266 (16) | |
C7 | 0.5555 (7) | 0.2112 (5) | 0.4614 (3) | 0.0219 (15) | |
C8 | 0.4598 (7) | 0.1365 (6) | 0.4368 (3) | 0.0290 (17) | |
H8 | 0.3618 | 0.1537 | 0.4320 | 0.035* | |
C9 | 0.6366 (8) | 0.0164 (6) | 0.4279 (4) | 0.0368 (19) | |
H9 | 0.6650 | −0.0525 | 0.4174 | 0.044* | |
C10 | 0.7393 (8) | 0.0885 (6) | 0.4515 (4) | 0.040 (2) | |
H10 | 0.8367 | 0.0695 | 0.4570 | 0.048* | |
C11 | 0.6988 (8) | 0.1886 (6) | 0.4671 (3) | 0.0289 (17) | |
H11 | 0.7677 | 0.2407 | 0.4815 | 0.035* | |
C12 | 0.5067 (7) | 0.3192 (5) | 0.4799 (3) | 0.0211 (15) | |
C13 | 0.0037 (7) | −0.2349 (5) | 0.3934 (3) | 0.0240 (15) | |
C14 | 0.1402 (7) | −0.2016 (6) | 0.3888 (3) | 0.0269 (16) | |
H14 | 0.2172 | −0.2449 | 0.4067 | 0.032* | |
C15 | 0.0580 (9) | −0.0562 (6) | 0.3317 (4) | 0.043 (2) | |
H15 | 0.0759 | 0.0070 | 0.3103 | 0.052* | |
C16 | −0.0804 (9) | −0.0858 (7) | 0.3314 (5) | 0.055 (3) | |
H16 | −0.1557 | −0.0456 | 0.3090 | 0.065* | |
C17 | −0.1078 (8) | −0.1750 (6) | 0.3642 (4) | 0.039 (2) | |
H17 | −0.2027 | −0.1951 | 0.3667 | 0.047* | |
C18 | −0.0190 (8) | −0.3303 (5) | 0.4317 (3) | 0.0249 (16) | |
O3W | 0.1089 (12) | 0.1450 (9) | 0.4653 (6) | 0.055 (3) | 0.50 |
H5W | 0.1054 | 0.1867 | 0.4962 | 0.082* | 0.50 |
H6W | 0.0727 | 0.1870 | 0.4363 | 0.082* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Gd1 | 0.01189 (17) | 0.01873 (19) | 0.0281 (2) | −0.00065 (14) | 0.00240 (13) | −0.00094 (14) |
Cu1 | 0.0410 (7) | 0.0665 (8) | 0.0668 (8) | −0.0195 (6) | −0.0069 (6) | −0.0158 (6) |
Cu2 | 0.0281 (5) | 0.0316 (5) | 0.0619 (7) | −0.0130 (4) | 0.0065 (5) | −0.0090 (5) |
Cu3 | 0.0443 (7) | 0.0732 (9) | 0.0713 (9) | −0.0073 (6) | 0.0026 (6) | −0.0160 (7) |
Cl1 | 0.0344 (11) | 0.0310 (11) | 0.0497 (12) | 0.0055 (9) | 0.0004 (10) | −0.0011 (9) |
Cl2 | 0.0477 (13) | 0.0439 (13) | 0.0473 (12) | −0.0133 (10) | 0.0042 (10) | 0.0002 (9) |
Cl3 | 0.0519 (14) | 0.0589 (15) | 0.0709 (16) | 0.0057 (12) | 0.0274 (13) | 0.0161 (12) |
O1 | 0.025 (3) | 0.039 (3) | 0.038 (3) | 0.005 (2) | 0.006 (2) | −0.015 (2) |
O1W | 0.021 (3) | 0.030 (3) | 0.030 (3) | 0.006 (2) | 0.003 (2) | 0.000 (2) |
O2 | 0.017 (3) | 0.042 (3) | 0.044 (3) | −0.003 (2) | −0.003 (2) | −0.011 (3) |
O2W | 0.029 (3) | 0.047 (3) | 0.037 (3) | −0.009 (3) | 0.007 (2) | −0.003 (2) |
O3 | 0.016 (2) | 0.023 (3) | 0.045 (3) | 0.004 (2) | 0.003 (2) | −0.005 (2) |
O4 | 0.023 (3) | 0.023 (3) | 0.052 (3) | −0.010 (2) | 0.004 (2) | −0.008 (2) |
O5 | 0.025 (3) | 0.028 (3) | 0.050 (3) | 0.010 (2) | 0.001 (3) | 0.012 (2) |
O6 | 0.023 (3) | 0.035 (3) | 0.050 (3) | −0.003 (2) | 0.010 (3) | 0.012 (2) |
N1 | 0.028 (4) | 0.030 (4) | 0.036 (4) | −0.009 (3) | −0.006 (3) | −0.001 (3) |
N2 | 0.026 (3) | 0.026 (4) | 0.042 (4) | −0.007 (3) | 0.008 (3) | −0.006 (3) |
N3 | 0.024 (3) | 0.027 (4) | 0.046 (4) | −0.006 (3) | 0.006 (3) | 0.003 (3) |
C1 | 0.023 (4) | 0.019 (4) | 0.033 (4) | 0.002 (3) | 0.002 (3) | 0.000 (3) |
C2 | 0.018 (4) | 0.032 (4) | 0.034 (4) | −0.005 (3) | −0.002 (3) | 0.000 (3) |
C3 | 0.051 (6) | 0.032 (4) | 0.030 (4) | −0.002 (4) | −0.003 (4) | −0.009 (3) |
C4 | 0.057 (6) | 0.032 (5) | 0.036 (5) | 0.011 (4) | 0.008 (4) | −0.004 (4) |
C5 | 0.021 (4) | 0.029 (4) | 0.043 (5) | 0.001 (3) | 0.004 (3) | 0.002 (3) |
C6 | 0.022 (4) | 0.028 (4) | 0.030 (4) | 0.000 (3) | 0.003 (3) | −0.003 (3) |
C7 | 0.019 (4) | 0.019 (4) | 0.028 (4) | −0.004 (3) | 0.004 (3) | 0.003 (3) |
C8 | 0.016 (4) | 0.028 (4) | 0.044 (5) | 0.002 (3) | 0.006 (3) | −0.002 (3) |
C9 | 0.021 (4) | 0.030 (4) | 0.059 (5) | 0.005 (3) | 0.005 (4) | −0.017 (4) |
C10 | 0.020 (4) | 0.044 (5) | 0.055 (5) | 0.011 (4) | 0.003 (4) | −0.016 (4) |
C11 | 0.021 (4) | 0.029 (4) | 0.036 (4) | 0.000 (3) | 0.002 (3) | −0.006 (3) |
C12 | 0.020 (4) | 0.021 (4) | 0.021 (4) | −0.004 (3) | 0.000 (3) | 0.001 (3) |
C13 | 0.017 (4) | 0.024 (4) | 0.031 (4) | −0.001 (3) | 0.003 (3) | 0.000 (3) |
C14 | 0.014 (3) | 0.027 (4) | 0.038 (4) | 0.000 (3) | 0.001 (3) | 0.001 (3) |
C15 | 0.035 (5) | 0.024 (4) | 0.072 (6) | 0.000 (4) | 0.013 (5) | 0.021 (4) |
C16 | 0.029 (5) | 0.045 (5) | 0.089 (7) | 0.016 (4) | 0.008 (5) | 0.041 (5) |
C17 | 0.021 (4) | 0.036 (5) | 0.061 (6) | 0.005 (4) | 0.009 (4) | 0.014 (4) |
C18 | 0.026 (4) | 0.024 (4) | 0.023 (4) | 0.000 (3) | −0.004 (3) | 0.004 (3) |
O3W | 0.039 (7) | 0.044 (7) | 0.085 (9) | 0.008 (6) | 0.018 (7) | −0.007 (6) |
Geometric parameters (Å, º) top
Gd1—O5i | 2.324 (5) | N1—C2 | 1.323 (9) |
Gd1—O4ii | 2.325 (5) | N1—C3 | 1.348 (10) |
Gd1—O6iii | 2.380 (5) | N2—C8 | 1.339 (9) |
Gd1—O2iv | 2.380 (5) | N2—C9 | 1.350 (9) |
Gd1—O1 | 2.381 (5) | N3—C15 | 1.338 (10) |
Gd1—O3 | 2.386 (4) | N3—C14 | 1.347 (9) |
Gd1—O2W | 2.485 (5) | C1—C2 | 1.390 (9) |
Gd1—O1W | 2.542 (4) | C1—C5 | 1.391 (10) |
Cu1—N1 | 1.982 (6) | C1—C6 | 1.518 (9) |
Cu1—Cl2ii | 2.215 (2) | C2—H2 | 0.9500 |
Cu1—Cl3v | 2.482 (3) | C3—C4 | 1.364 (12) |
Cu1—Cu3v | 2.9022 (19) | C3—H3 | 0.9500 |
Cu2—N3 | 1.928 (6) | C4—C5 | 1.378 (10) |
Cu2—N2 | 1.934 (6) | C4—H4 | 0.9500 |
Cu2—Cl1 | 2.488 (2) | C5—H5 | 0.9500 |
Cu2—Cu3 | 2.8652 (17) | C7—C8 | 1.364 (9) |
Cu3—Cl2 | 2.233 (3) | C7—C11 | 1.384 (9) |
Cu3—Cl3 | 2.246 (3) | C7—C12 | 1.515 (9) |
Cu3—Cl1 | 2.327 (2) | C8—H8 | 0.9500 |
Cu3—Cu1vi | 2.9022 (19) | C9—C10 | 1.379 (11) |
Cl2—Cu1ii | 2.215 (2) | C9—H9 | 0.9500 |
Cl3—Cu1vi | 2.482 (3) | C10—C11 | 1.380 (10) |
O1—C6 | 1.241 (8) | C10—H10 | 0.9500 |
O1W—H1W | 0.8500 | C11—H11 | 0.9500 |
O1W—H2W | 0.8501 | C13—C17 | 1.378 (10) |
O2—C6 | 1.245 (8) | C13—C14 | 1.385 (9) |
O2—Gd1iv | 2.380 (5) | C13—C18 | 1.494 (9) |
O2W—H3W | 0.8501 | C14—H14 | 0.9500 |
O2W—H4W | 0.8500 | C15—C16 | 1.371 (11) |
O3—C12 | 1.254 (8) | C15—H15 | 0.9500 |
O4—C12 | 1.239 (8) | C16—C17 | 1.374 (11) |
O4—Gd1ii | 2.325 (5) | C16—H16 | 0.9500 |
O5—C18 | 1.239 (8) | C17—H17 | 0.9500 |
O5—Gd1vii | 2.324 (5) | O3W—H5W | 0.8500 |
O6—C18 | 1.251 (8) | O3W—H6W | 0.8500 |
O6—Gd1iii | 2.380 (5) | | |
| | | |
O5i—Gd1—O4ii | 83.34 (18) | C2—N1—C3 | 118.2 (6) |
O5i—Gd1—O6iii | 120.80 (18) | C2—N1—Cu1 | 119.3 (5) |
O4ii—Gd1—O6iii | 140.44 (18) | C3—N1—Cu1 | 122.5 (5) |
O5i—Gd1—O2iv | 77.61 (18) | C8—N2—C9 | 117.6 (6) |
O4ii—Gd1—O2iv | 142.59 (18) | C8—N2—Cu2 | 122.0 (5) |
O6iii—Gd1—O2iv | 76.52 (18) | C9—N2—Cu2 | 120.2 (5) |
O5i—Gd1—O1 | 74.19 (18) | C15—N3—C14 | 116.5 (6) |
O4ii—Gd1—O1 | 81.66 (18) | C15—N3—Cu2 | 124.1 (5) |
O6iii—Gd1—O1 | 76.61 (19) | C14—N3—Cu2 | 118.5 (5) |
O2iv—Gd1—O1 | 122.38 (17) | C2—C1—C5 | 117.9 (7) |
O5i—Gd1—O3 | 146.85 (18) | C2—C1—C6 | 120.3 (6) |
O4ii—Gd1—O3 | 99.89 (17) | C5—C1—C6 | 121.7 (6) |
O6iii—Gd1—O3 | 76.95 (17) | N1—C2—C1 | 123.3 (7) |
O2iv—Gd1—O3 | 80.46 (16) | N1—C2—H2 | 118.4 |
O1—Gd1—O3 | 138.95 (17) | C1—C2—H2 | 118.4 |
O5i—Gd1—O2W | 76.22 (18) | N1—C3—C4 | 122.1 (7) |
O4ii—Gd1—O2W | 71.91 (18) | N1—C3—H3 | 119.0 |
O6iii—Gd1—O2W | 140.00 (18) | C4—C3—H3 | 119.0 |
O2iv—Gd1—O2W | 72.42 (17) | C3—C4—C5 | 120.0 (8) |
O1—Gd1—O2W | 142.16 (18) | C3—C4—H4 | 120.0 |
O3—Gd1—O2W | 73.62 (17) | C5—C4—H4 | 120.0 |
O5i—Gd1—O1W | 138.72 (17) | C4—C5—C1 | 118.4 (7) |
O4ii—Gd1—O1W | 72.91 (17) | C4—C5—H5 | 120.8 |
O6iii—Gd1—O1W | 68.64 (16) | C1—C5—H5 | 120.8 |
O2iv—Gd1—O1W | 139.33 (17) | O1—C6—O2 | 127.3 (7) |
O1—Gd1—O1W | 69.40 (16) | O1—C6—C1 | 116.2 (6) |
O3—Gd1—O1W | 71.96 (16) | O2—C6—C1 | 116.6 (6) |
O2W—Gd1—O1W | 124.62 (16) | C8—C7—C11 | 119.1 (6) |
N1—Cu1—Cl2ii | 144.1 (2) | C8—C7—C12 | 120.8 (6) |
N1—Cu1—Cl3v | 107.3 (2) | C11—C7—C12 | 120.1 (6) |
Cl2ii—Cu1—Cl3v | 105.23 (10) | N2—C8—C7 | 123.3 (7) |
N1—Cu1—Cu3v | 78.43 (18) | N2—C8—H8 | 118.4 |
Cl2ii—Cu1—Cu3v | 136.11 (8) | C7—C8—H8 | 118.4 |
Cl3v—Cu1—Cu3v | 48.54 (7) | N2—C9—C10 | 122.3 (7) |
N3—Cu2—N2 | 149.2 (3) | N2—C9—H9 | 118.8 |
N3—Cu2—Cl1 | 102.19 (19) | C10—C9—H9 | 118.8 |
N2—Cu2—Cl1 | 104.75 (19) | C9—C10—C11 | 119.1 (7) |
N3—Cu2—Cu3 | 108.09 (19) | C9—C10—H10 | 120.4 |
N2—Cu2—Cu3 | 100.45 (19) | C11—C10—H10 | 120.4 |
Cl1—Cu2—Cu3 | 50.95 (6) | C10—C11—C7 | 118.5 (7) |
Cl2—Cu3—Cl3 | 125.84 (10) | C10—C11—H11 | 120.7 |
Cl2—Cu3—Cl1 | 124.99 (9) | C7—C11—H11 | 120.7 |
Cl3—Cu3—Cl1 | 108.81 (10) | O4—C12—O3 | 125.4 (6) |
Cl2—Cu3—Cu2 | 69.39 (7) | O4—C12—C7 | 118.3 (6) |
Cl3—Cu3—Cu2 | 164.77 (9) | O3—C12—C7 | 116.2 (6) |
Cl1—Cu3—Cu2 | 56.12 (6) | C17—C13—C14 | 118.1 (7) |
Cl2—Cu3—Cu1vi | 139.92 (8) | C17—C13—C18 | 121.9 (6) |
Cl3—Cu3—Cu1vi | 55.90 (7) | C14—C13—C18 | 119.9 (6) |
Cl1—Cu3—Cu1vi | 66.75 (6) | N3—C14—C13 | 123.3 (7) |
Cu2—Cu3—Cu1vi | 113.77 (6) | N3—C14—H14 | 118.3 |
Cu3—Cl1—Cu2 | 72.93 (7) | C13—C14—H14 | 118.3 |
Cu1ii—Cl2—Cu3 | 104.15 (11) | N3—C15—C16 | 123.9 (7) |
Cu3—Cl3—Cu1vi | 75.56 (8) | N3—C15—H15 | 118.0 |
C6—O1—Gd1 | 146.7 (5) | C16—C15—H15 | 118.0 |
Gd1—O1W—H1W | 110.9 | C15—C16—C17 | 118.5 (7) |
Gd1—O1W—H2W | 116.2 | C15—C16—H16 | 120.7 |
H1W—O1W—H2W | 99.9 | C17—C16—H16 | 120.7 |
C6—O2—Gd1iv | 140.8 (5) | C16—C17—C13 | 119.4 (7) |
Gd1—O2W—H3W | 101.3 | C16—C17—H17 | 120.3 |
Gd1—O2W—H4W | 101.2 | C13—C17—H17 | 120.3 |
H3W—O2W—H4W | 110.7 | O5—C18—O6 | 126.1 (7) |
C12—O3—Gd1 | 132.9 (4) | O5—C18—C13 | 117.6 (6) |
C12—O4—Gd1ii | 171.2 (5) | O6—C18—C13 | 116.2 (6) |
C18—O5—Gd1vii | 163.6 (5) | H5W—O3W—H6W | 97.0 |
C18—O6—Gd1iii | 129.5 (5) | | |
Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y+1, −z+1; (iii) −x, −y, −z+1; (iv) −x, −y+1, −z+1; (v) x, −y+1/2, z+1/2; (vi) x, −y+1/2, z−1/2; (vii) x, y−1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···Cl2v | 0.85 | 2.58 | 3.326 (5) | 148 |
O1W—H2W···Cl1viii | 0.85 | 2.33 | 3.158 (5) | 165 |
O2W—H3W···O1Wii | 0.85 | 2.04 | 2.838 (7) | 157 |
O2W—H4W···Cl3ix | 0.85 | 2.41 | 3.171 (6) | 149 |
O3W—H5W···O6iii | 0.85 | 2.37 | 3.168 (13) | 158 |
O3W—H6W···O2iv | 0.85 | 2.54 | 3.200 (13) | 136 |
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) −x, −y, −z+1; (iv) −x, −y+1, −z+1; (v) x, −y+1/2, z+1/2; (viii) −x+1, −y, −z+1; (ix) −x+1, y+1/2, −z+1/2. |
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