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Carboxylate bridging in the title neodymium(III) coordination polymer, {[Nd2(C4H4O4)3(H2O)2]·H2O}n, leads to a three-dimensional network architecture. One of the two independent succinate groups lies on a centre of inversion whereas the other lies on a general position; both engage in μ4-bridging. The motif is consolidated by hydrogen bonds that involve the coordinated water molecule. The uncoordinated water molecule, which lies on a twofold rotation axis, is only weakly hydrogen bonded to the network. The NdIII atom shows tricapped trigonal prismatic coordination.
Supporting information
CCDC reference: 672662
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.006 Å
- R factor = 0.024
- wR factor = 0.066
- Data-to-parameter ratio = 14.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.77
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.30 Ratio
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.773
Tmax scaled 0.281 Tmin scaled 0.150
PLAT794_ALERT_5_G Check Predicted Bond Valency for Nd1 (2) 2.10
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
2 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
1 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
Neodymium nitrate hexahydrate (0.4 mmol, 0.175 g), succinic acid (1 mmol, 0.118 g), sodium hydroxide (1 mmol, 0.04 g) and water (10 ml) were placed in a 23-ml
Teflon-lined Parr bomb. The bomb was heated at 453 K for 3 d and then cooled
to room temperature at a rate of 5 K h-1 (yield 70%). CH&N elemental
analysis for C12H18Nd2O15 (found%/calc%): C 20.79/20.87, H 2.57/2.63.
The methylene H atoms were placed at calculated positions (C—H = 0.97 Å) in
the riding model approximation, with their Uiso values set to 1.2
times Ueq of the parent atoms. The H atoms of O1w were placed in
chemically sensible positions on the basis of hydrogen bonds but were not
refined (O—H = 0.85 Å). The H atom on O2w, which lies on a twofold axis,
was similarly placed; however, O2w is only a weak hydrogen bond donor to O1w.
The final difference Fourier map had a deep hole in the vicinity of Nd1 but
was otherwise featureless.
Data collection: XSCANS (Bruker, 2000); cell refinement: XSCANS (Bruker, 2000); data reduction: XSCANS (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2007).
Poly[[diaquatri-µ
4-succinato-dineodymium(III)] monohydrate]
top
Crystal data top
[Nd2(C4H4O4)3(H2O)2]·H2O | F(000) = 1320 |
Mr = 690.74 | Dx = 2.429 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 28 reflections |
a = 19.966 (4) Å | θ = 5.2–12.4° |
b = 7.8761 (9) Å | µ = 5.51 mm−1 |
c = 13.9861 (8) Å | T = 295 K |
β = 120.81 (1)° | Block, purple |
V = 1889.0 (5) Å3 | 0.37 × 0.35 × 0.23 mm |
Z = 4 | |
Data collection top
Siemens P4 diffractometer | 1759 reflections with I > 2σ(I) |
Radiation source: medium-focus sealed tube | Rint = 0.019 |
Graphite monochromator | θmax = 26.0°, θmin = 2.4° |
ω–2θ scans | h = −1→24 |
Absorption correction: ψ scan (North et al., 1968) | k = −1→9 |
Tmin = 0.194, Tmax = 0.364 | l = −17→15 |
2342 measured reflections | 3 standard reflections every 97 reflections |
1859 independent reflections | intensity decay: <1% |
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)] = 0.024 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.066 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0385P)2 + 5.3046P] where P = (Fo2 + 2Fc2)/3 |
1859 reflections | (Δ/σ)max = 0.001 |
132 parameters | Δρmax = 0.71 e Å−3 |
0 restraints | Δρmin = −1.53 e Å−3 |
Crystal data top
[Nd2(C4H4O4)3(H2O)2]·H2O | V = 1889.0 (5) Å3 |
Mr = 690.74 | Z = 4 |
Monoclinic, C2/c | Mo Kα radiation |
a = 19.966 (4) Å | µ = 5.51 mm−1 |
b = 7.8761 (9) Å | T = 295 K |
c = 13.9861 (8) Å | 0.37 × 0.35 × 0.23 mm |
β = 120.81 (1)° | |
Data collection top
Siemens P4 diffractometer | 1759 reflections with I > 2σ(I) |
Absorption correction: ψ scan (North et al., 1968) | Rint = 0.019 |
Tmin = 0.194, Tmax = 0.364 | 3 standard reflections every 97 reflections |
2342 measured reflections | intensity decay: <1% |
1859 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.024 | 0 restraints |
wR(F2) = 0.066 | H-atom parameters constrained |
S = 1.03 | Δρmax = 0.71 e Å−3 |
1859 reflections | Δρmin = −1.53 e Å−3 |
132 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Nd1 | 0.269282 (10) | 0.78357 (2) | 0.230560 (14) | 0.01147 (10) | |
O1 | 0.1961 (2) | 0.7564 (4) | 0.3297 (3) | 0.0262 (7) | |
O2 | 0.17965 (17) | 0.4808 (3) | 0.3430 (2) | 0.0255 (6) | |
O3 | 0.18625 (14) | 0.4811 (3) | 0.6347 (2) | 0.0201 (5) | |
O4 | 0.17029 (17) | 0.2677 (3) | 0.5265 (2) | 0.0201 (6) | |
O5 | 0.40816 (16) | 0.7251 (3) | 0.3807 (2) | 0.0217 (6) | |
O6 | 0.32606 (13) | 0.5160 (3) | 0.3399 (2) | 0.0181 (5) | |
O1w | 0.33554 (16) | 0.6094 (3) | 0.1495 (2) | 0.0234 (6) | |
H11 | 0.3218 | 0.6460 | 0.0848 | 0.035* | |
H12 | 0.3223 | 0.5059 | 0.1454 | 0.035* | |
O2w | 0.5000 | 0.5101 (10) | 0.2500 | 0.079 (2) | |
H21 | 0.5203 | 0.5710 | 0.2206 | 0.118* | |
C1 | 0.1697 (2) | 0.6327 (4) | 0.3572 (3) | 0.0167 (7) | |
C2 | 0.1225 (2) | 0.6721 (5) | 0.4117 (3) | 0.0200 (7) | |
H2A | 0.0792 | 0.7448 | 0.3624 | 0.024* | |
H2B | 0.1551 | 0.7350 | 0.4798 | 0.024* | |
C3 | 0.0903 (2) | 0.5144 (5) | 0.4397 (3) | 0.0184 (7) | |
H3A | 0.0508 | 0.5498 | 0.4563 | 0.022* | |
H3B | 0.0655 | 0.4409 | 0.3750 | 0.022* | |
C4 | 0.15256 (18) | 0.4147 (5) | 0.5375 (3) | 0.0142 (6) | |
C5 | 0.39642 (19) | 0.5743 (5) | 0.3931 (3) | 0.0158 (7) | |
C6 | 0.4604 (2) | 0.4567 (5) | 0.4686 (3) | 0.0259 (8) | |
H6A | 0.4630 | 0.3639 | 0.4250 | 0.031* | |
H6B | 0.4483 | 0.4088 | 0.5219 | 0.031* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nd1 | 0.01244 (14) | 0.00748 (15) | 0.01412 (14) | 0.00056 (6) | 0.00653 (10) | 0.00027 (6) |
O1 | 0.0398 (18) | 0.0149 (11) | 0.0377 (18) | −0.0004 (13) | 0.0298 (16) | 0.0011 (13) |
O2 | 0.0356 (15) | 0.0124 (12) | 0.0414 (16) | 0.0014 (12) | 0.0290 (14) | −0.0003 (12) |
O3 | 0.0197 (12) | 0.0181 (13) | 0.0159 (12) | 0.0023 (11) | 0.0043 (10) | −0.0034 (10) |
O4 | 0.0293 (15) | 0.0117 (12) | 0.0159 (13) | −0.0006 (11) | 0.0091 (12) | 0.0003 (10) |
O5 | 0.0138 (13) | 0.0126 (13) | 0.0298 (15) | −0.0002 (10) | 0.0046 (12) | 0.0014 (10) |
O6 | 0.0103 (11) | 0.0192 (13) | 0.0193 (11) | −0.0015 (10) | 0.0035 (10) | 0.0041 (10) |
O1w | 0.0341 (15) | 0.0168 (13) | 0.0270 (13) | 0.0020 (12) | 0.0213 (12) | 0.0018 (11) |
O2w | 0.053 (3) | 0.094 (5) | 0.087 (5) | 0.000 | 0.033 (3) | 0.000 |
C1 | 0.0182 (17) | 0.0142 (16) | 0.0167 (16) | 0.0018 (13) | 0.0082 (14) | 0.0006 (13) |
C2 | 0.0279 (19) | 0.0160 (16) | 0.0225 (18) | 0.0049 (16) | 0.0174 (16) | 0.0037 (15) |
C3 | 0.0148 (15) | 0.0210 (17) | 0.0168 (16) | −0.0009 (14) | 0.0062 (13) | 0.0010 (14) |
C4 | 0.0118 (15) | 0.0158 (16) | 0.0163 (16) | −0.0045 (14) | 0.0081 (13) | 0.0010 (14) |
C5 | 0.0156 (16) | 0.0173 (16) | 0.0132 (15) | −0.0016 (14) | 0.0064 (13) | −0.0024 (14) |
C6 | 0.0139 (18) | 0.0179 (18) | 0.034 (2) | −0.0009 (16) | 0.0033 (16) | 0.0052 (16) |
Geometric parameters (Å, º) top
Nd1—O1 | 2.486 (3) | O6—C5 | 1.291 (4) |
Nd1—O2i | 2.363 (3) | O6—Nd1iv | 2.455 (2) |
Nd1—O3ii | 2.572 (3) | O1w—H11 | 0.85 |
Nd1—O3iii | 2.463 (2) | O1w—H12 | 0.85 |
Nd1—O4ii | 2.537 (3) | O2w—H21 | 0.86 |
Nd1—O5 | 2.519 (3) | C1—C2 | 1.518 (5) |
Nd1—O6 | 2.508 (2) | C2—C3 | 1.538 (5) |
Nd1—O6i | 2.455 (2) | C2—H2A | 0.97 |
Nd1—O1w | 2.540 (3) | C2—H2B | 0.97 |
O1—C1 | 1.258 (5) | C3—C4 | 1.513 (5) |
O2—C1 | 1.245 (4) | C3—H3A | 0.97 |
O2—Nd1iv | 2.363 (3) | C3—H3B | 0.97 |
O3—C4 | 1.278 (4) | C4—Nd1v | 2.952 (3) |
O3—Nd1iii | 2.463 (2) | C5—C6 | 1.491 (5) |
O3—Nd1v | 2.572 (3) | C6—C6vi | 1.522 (7) |
O4—C4 | 1.243 (4) | C6—H6A | 0.97 |
O4—Nd1v | 2.537 (3) | C6—H6B | 0.97 |
O5—C5 | 1.240 (4) | | |
| | | |
O2i—Nd1—O6i | 75.74 (9) | C4—O4—Nd1v | 96.7 (2) |
O2i—Nd1—O3iii | 76.80 (9) | C5—O5—Nd1 | 94.9 (2) |
O6i—Nd1—O3iii | 69.35 (9) | C5—O6—Nd1iv | 152.6 (2) |
O2i—Nd1—O1 | 143.84 (10) | C5—O6—Nd1 | 94.1 (2) |
O6i—Nd1—O1 | 74.43 (10) | Nd1iv—O6—Nd1 | 111.50 (9) |
O3iii—Nd1—O1 | 73.88 (10) | Nd1—O1w—H11 | 109.5 |
O2i—Nd1—O6 | 131.05 (9) | Nd1—O1w—H12 | 109.5 |
O6i—Nd1—O6 | 152.50 (3) | H11—O1w—H12 | 109.5 |
O3iii—Nd1—O6 | 107.01 (8) | O2—C1—O1 | 124.7 (3) |
O1—Nd1—O6 | 78.39 (9) | O2—C1—C2 | 117.9 (3) |
O2i—Nd1—O5 | 86.97 (10) | O1—C1—C2 | 117.4 (3) |
O6i—Nd1—O5 | 140.11 (8) | C1—C2—C3 | 114.2 (3) |
O3iii—Nd1—O5 | 71.83 (8) | C1—C2—H2A | 108.7 |
O1—Nd1—O5 | 103.28 (11) | C3—C2—H2A | 108.7 |
O6—Nd1—O5 | 51.47 (8) | C1—C2—H2B | 108.7 |
O2i—Nd1—O4ii | 82.89 (10) | C3—C2—H2B | 108.7 |
O6i—Nd1—O4ii | 70.72 (8) | H2A—C2—H2B | 107.6 |
O3iii—Nd1—O4ii | 138.47 (8) | C4—C3—C2 | 113.1 (3) |
O1—Nd1—O4ii | 105.77 (11) | C4—C3—H3A | 109.0 |
O6—Nd1—O4ii | 113.63 (8) | C2—C3—H3A | 109.0 |
O5—Nd1—O4ii | 143.08 (10) | C4—C3—H3B | 109.0 |
O2i—Nd1—O1w | 73.82 (9) | C2—C3—H3B | 109.0 |
O6i—Nd1—O1w | 134.24 (8) | H3A—C3—H3B | 107.8 |
O3iii—Nd1—O1w | 133.01 (9) | O4—C4—O3 | 119.0 (3) |
O1—Nd1—O1w | 142.34 (9) | O4—C4—C3 | 121.7 (3) |
O6—Nd1—O1w | 69.04 (8) | O3—C4—C3 | 119.3 (3) |
O5—Nd1—O1w | 70.79 (9) | O4—C4—Nd1v | 58.60 (18) |
O4ii—Nd1—O1w | 72.30 (9) | O3—C4—Nd1v | 60.36 (18) |
O2i—Nd1—O3ii | 127.75 (9) | C3—C4—Nd1v | 177.8 (2) |
O6i—Nd1—O3ii | 103.59 (8) | O5—C5—O6 | 119.2 (3) |
O3iii—Nd1—O3ii | 153.22 (2) | O5—C5—C6 | 122.6 (3) |
O1—Nd1—O3ii | 79.34 (9) | O6—C5—C6 | 118.1 (3) |
O6—Nd1—O3ii | 66.82 (8) | O5—C5—Nd1 | 59.91 (19) |
O5—Nd1—O3ii | 115.27 (8) | O6—C5—Nd1 | 59.57 (17) |
O4ii—Nd1—O3ii | 50.33 (8) | C6—C5—Nd1 | 175.1 (3) |
O1w—Nd1—O3ii | 70.94 (9) | C5—C6—C6vi | 113.0 (4) |
C1—O1—Nd1 | 134.0 (3) | C5—C6—H6A | 109.0 |
C1—O2—Nd1iv | 147.2 (2) | C6vi—C6—H6A | 109.0 |
C4—O3—Nd1iii | 155.3 (2) | C5—C6—H6B | 109.0 |
C4—O3—Nd1v | 94.0 (2) | C6vi—C6—H6B | 109.0 |
Nd1iii—O3—Nd1v | 109.12 (9) | H6A—C6—H6B | 107.8 |
| | | |
O2i—Nd1—O1—C1 | 175.0 (3) | O6i—Nd1—O6—Nd1iv | 60.36 (18) |
O6i—Nd1—O1—C1 | 139.6 (4) | O3iii—Nd1—O6—Nd1iv | 138.18 (10) |
O3iii—Nd1—O1—C1 | −147.9 (4) | O1—Nd1—O6—Nd1iv | 69.23 (11) |
O6—Nd1—O1—C1 | −36.2 (4) | O5—Nd1—O6—Nd1iv | −173.16 (16) |
O5—Nd1—O1—C1 | −81.6 (4) | O4ii—Nd1—O6—Nd1iv | −33.06 (13) |
O4ii—Nd1—O1—C1 | 75.3 (4) | O1w—Nd1—O6—Nd1iv | −91.53 (11) |
O1w—Nd1—O1—C1 | −6.0 (5) | O3ii—Nd1—O6—Nd1iv | −14.02 (9) |
O3ii—Nd1—O1—C1 | 32.1 (4) | C5—Nd1—O6—Nd1iv | −169.9 (2) |
C5—Nd1—O1—C1 | −58.6 (4) | C4ii—Nd1—O6—Nd1iv | −23.57 (11) |
C4ii—Nd1—O1—C1 | 53.9 (4) | Nd1iv—O2—C1—O1 | −4.1 (8) |
Nd1iv—Nd1—O1—C1 | −2.3 (3) | Nd1iv—O2—C1—C2 | 176.0 (3) |
O2i—Nd1—O5—C5 | −148.6 (2) | Nd1—O1—C1—O2 | 4.1 (6) |
O6i—Nd1—O5—C5 | 147.99 (19) | Nd1—O1—C1—C2 | −176.0 (3) |
O3iii—Nd1—O5—C5 | 134.3 (2) | O2—C1—C2—C3 | −1.8 (5) |
O1—Nd1—O5—C5 | 66.5 (2) | O1—C1—C2—C3 | 178.3 (3) |
O6—Nd1—O5—C5 | 3.36 (19) | C1—C2—C3—C4 | 72.9 (4) |
O4ii—Nd1—O5—C5 | −74.7 (3) | Nd1v—O4—C4—O3 | 0.5 (3) |
O1w—Nd1—O5—C5 | −74.7 (2) | Nd1v—O4—C4—C3 | −177.4 (3) |
O3ii—Nd1—O5—C5 | −17.9 (3) | Nd1iii—O3—C4—O4 | 159.2 (4) |
C4ii—Nd1—O5—C5 | −40.4 (3) | Nd1v—O3—C4—O4 | −0.5 (3) |
Nd1iv—Nd1—O5—C5 | −0.4 (2) | Nd1iii—O3—C4—C3 | −22.8 (7) |
O2i—Nd1—O6—C5 | 35.2 (2) | Nd1v—O3—C4—C3 | 177.4 (3) |
O6i—Nd1—O6—C5 | −129.7 (2) | Nd1iii—O3—C4—Nd1v | 159.8 (6) |
O3iii—Nd1—O6—C5 | −51.89 (19) | C2—C3—C4—O4 | −115.1 (4) |
O1—Nd1—O6—C5 | −120.8 (2) | C2—C3—C4—O3 | 67.0 (4) |
O5—Nd1—O6—C5 | −3.23 (19) | Nd1—O5—C5—O6 | −5.9 (3) |
O4ii—Nd1—O6—C5 | 136.87 (19) | Nd1—O5—C5—C6 | 175.1 (3) |
O1w—Nd1—O6—C5 | 78.41 (19) | Nd1iv—O6—C5—O5 | 165.2 (3) |
O3ii—Nd1—O6—C5 | 155.9 (2) | Nd1—O6—C5—O5 | 5.9 (3) |
C4ii—Nd1—O6—C5 | 146.4 (2) | Nd1iv—O6—C5—C6 | −15.7 (6) |
Nd1iv—Nd1—O6—C5 | 169.9 (2) | Nd1—O6—C5—C6 | −175.0 (3) |
O2i—Nd1—O6—Nd1iv | −134.70 (11) | | |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) x, −y+1, z−1/2; (iii) −x+1/2, −y+3/2, −z+1; (iv) −x+1/2, y−1/2, −z+1/2; (v) x, −y+1, z+1/2; (vi) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H12···O1iv | 0.85 | 2.06 | 2.899 (4) | 168 |
O1W—H11···O4i | 0.85 | 1.90 | 2.709 (4) | 158 |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (iv) −x+1/2, y−1/2, −z+1/2. |
Experimental details
Crystal data |
Chemical formula | [Nd2(C4H4O4)3(H2O)2]·H2O |
Mr | 690.74 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 295 |
a, b, c (Å) | 19.966 (4), 7.8761 (9), 13.9861 (8) |
β (°) | 120.81 (1) |
V (Å3) | 1889.0 (5) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 5.51 |
Crystal size (mm) | 0.37 × 0.35 × 0.23 |
|
Data collection |
Diffractometer | Siemens P4 diffractometer |
Absorption correction | ψ scan (North et al., 1968) |
Tmin, Tmax | 0.194, 0.364 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 2342, 1859, 1759 |
Rint | 0.019 |
(sin θ/λ)max (Å−1) | 0.617 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.024, 0.066, 1.03 |
No. of reflections | 1859 |
No. of parameters | 132 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.71, −1.53 |
Selected bond lengths (Å) topNd1—O1 | 2.486 (3) | Nd1—O5 | 2.519 (3) |
Nd1—O2i | 2.363 (3) | Nd1—O6 | 2.508 (2) |
Nd1—O3ii | 2.572 (3) | Nd1—O6i | 2.455 (2) |
Nd1—O3iii | 2.463 (2) | Nd1—O1w | 2.540 (3) |
Nd1—O4ii | 2.537 (3) | | |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) x, −y+1, z−1/2; (iii) −x+1/2, −y+3/2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H12···O1iv | 0.85 | 2.06 | 2.899 (4) | 168 |
O1W—H11···O4i | 0.85 | 1.90 | 2.709 (4) | 158 |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (iv) −x+1/2, y−1/2, −z+1/2. |
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The holonium ion reacts with succinic acid under hydrothermal conditions to form polymeric [Ho2(C4H4O4)3(H2O)4.6H2O] and [Ho2(C4H4O4)3(H2O)2.H2O] (Bernini et al., 2007). The latter compound is a dihydrate. With the neodymium cation in place of the holonium cation, the reaction yields the title compound, which has the corresponding formulation.
The title compound is polymeric owing to carboxylate bridging; the geometry of the metal atom is a tricapped trigonal prism (Fig. 2).