The title compound, [Nd2(C4H4O4)3(H2O)2]n, has been synthesized under hydrothermal conditions. The asymmetric unit consists of two Nd3+ cations, three succinate anions and two aqua ligands. The coordination polyhedron around each Nd atom is a tricapped trigonal prism; the prisms are bridged into a three-dimensional network by succinate ligands. The succinate ligands exhibit gauche and anti conformations with different coordination modes.
Supporting information
CCDC reference: 610892
Key indicators
- Single-crystal X-ray study
- T = 290 K
- Mean (C-C)= 0.003 Å
- R factor = 0.014
- wR factor = 0.037
- Data-to-parameter ratio = 13.9
checkCIF/PLATON results
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Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
Poly[diaqua-µ
6-succinato-di-µ
5-succinato-dineodymium(III)]
top
Crystal data top
[Nd2(C4H4O4)3(H2O)2] | Z = 2 |
Mr = 672.73 | F(000) = 640 |
Triclinic, P1 | Dx = 2.591 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.843 (1) Å | Cell parameters from 126 reflections |
b = 8.111 (1) Å | θ = 3.3–26.2° |
c = 14.218 (3) Å | µ = 6.03 mm−1 |
α = 96.987 (4)° | T = 290 K |
β = 97.015 (4)° | Plate, colorless |
γ = 103.514 (4)° | 0.18 × 0.11 × 0.07 mm |
V = 862.2 (2) Å3 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 3521 independent reflections |
Radiation source: fine-focus sealed tube | 3226 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.009 |
φ and ω scans | θmax = 26.4°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −9→7 |
Tmin = 0.438, Tmax = 0.646 | k = −7→10 |
5015 measured reflections | l = −17→16 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difmap (O-H) and geom (others) |
R[F2 > 2σ(F2)] = 0.014 | H-atom parameters constrained |
wR(F2) = 0.037 | w = 1/[σ2(Fo2) + (0.0189P)2 + 0.6339P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.005 |
3521 reflections | Δρmax = 0.45 e Å−3 |
254 parameters | Δρmin = −0.53 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0087 (13) |
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 >
σ(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 | |
Nd1 | 0.629614 (15) | 0.569797 (15) | 0.789888 (8) | 0.01379 (5) | |
Nd2 | 1.090618 (15) | 0.488763 (15) | 0.703383 (8) | 0.01356 (5) | |
O1 | 0.8441 (2) | 0.6547 (2) | 0.68319 (12) | 0.0202 (4) | |
O2 | 1.0579 (2) | 0.7117 (2) | 0.59868 (12) | 0.0228 (4) | |
C1 | 0.9120 (3) | 0.7330 (3) | 0.61893 (16) | 0.0161 (5) | |
C2 | 0.8224 (3) | 0.8533 (3) | 0.57211 (17) | 0.0202 (5) | |
H2A | 0.8919 | 0.8997 | 0.5250 | 0.024* | |
H2B | 0.8222 | 0.9485 | 0.6205 | 0.024* | |
C3 | 0.6320 (3) | 0.7728 (3) | 0.52265 (16) | 0.0187 (5) | |
H3A | 0.5655 | 0.7141 | 0.5673 | 0.022* | |
H3B | 0.5776 | 0.8633 | 0.5061 | 0.022* | |
C4 | 0.6188 (3) | 0.6465 (3) | 0.43261 (16) | 0.0164 (5) | |
O3 | 0.7496 (2) | 0.5860 (2) | 0.42278 (12) | 0.0254 (4) | |
O4 | 0.4762 (2) | 0.6082 (2) | 0.37366 (12) | 0.0230 (4) | |
O5 | 1.1454 (2) | 0.6623 (2) | 0.86359 (12) | 0.0277 (4) | |
O6 | 0.8961 (2) | 0.7234 (2) | 0.89717 (13) | 0.0280 (4) | |
C5 | 1.0590 (3) | 0.7395 (3) | 0.91493 (16) | 0.0168 (5) | |
C6 | 1.1584 (3) | 0.8606 (3) | 1.00510 (16) | 0.0164 (5) | |
H6A | 1.1402 | 0.9742 | 1.0018 | 0.020* | |
H6B | 1.2845 | 0.8691 | 1.0088 | 0.020* | |
C7 | 1.0953 (3) | 0.7984 (3) | 1.09536 (16) | 0.0186 (5) | |
H7A | 1.1074 | 0.8973 | 1.1437 | 0.022* | |
H7B | 0.9703 | 0.7394 | 1.0801 | 0.022* | |
C8 | 1.1950 (3) | 0.6801 (3) | 1.13650 (16) | 0.0169 (5) | |
O7 | 1.1610 (2) | 0.6293 (2) | 1.21575 (11) | 0.0194 (3) | |
O8 | 1.3121 (3) | 0.6321 (3) | 1.09621 (14) | 0.0324 (5) | |
O9 | 0.3810 (2) | 0.7009 (2) | 0.72856 (12) | 0.0200 (4) | |
O10 | 0.6416 (2) | 0.8776 (2) | 0.77715 (15) | 0.0231 (5) | |
C9 | 0.4833 (3) | 0.8524 (3) | 0.74158 (16) | 0.0185 (5) | |
C10 | 0.4117 (3) | 0.9994 (3) | 0.71278 (18) | 0.0230 (5) | |
H10A | 0.3266 | 0.9598 | 0.6542 | 0.028* | |
H10B | 0.5080 | 1.0895 | 0.7005 | 0.028* | |
C11 | 0.3219 (4) | 1.0704 (3) | 0.79255 (19) | 0.0261 (6) | |
H11A | 0.2271 | 0.9797 | 0.8057 | 0.031* | |
H11B | 0.4076 | 1.1119 | 0.8508 | 0.031* | |
C12 | 0.2474 (3) | 1.2148 (3) | 0.76312 (17) | 0.0204 (5) | |
O11 | 0.1028 (2) | 1.1826 (2) | 0.70984 (15) | 0.0317 (4) | |
O12 | 0.3344 (2) | 1.3719 (2) | 0.79327 (12) | 0.0209 (4) | |
O13 | 0.5039 (3) | 0.6721 (3) | 0.93370 (14) | 0.0373 (5) | |
O14 | 0.8451 (2) | 0.3148 (2) | 0.57946 (12) | 0.0251 (4) | |
H13A | 0.3967 | 0.6612 | 0.9195 | 0.050* | |
H13B | 0.5208 | 0.6459 | 0.9872 | 0.050* | |
H14A | 0.8658 | 0.3022 | 0.5242 | 0.050* | |
H14B | 0.7479 | 0.3327 | 0.5851 | 0.050* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nd1 | 0.01075 (7) | 0.01804 (7) | 0.01418 (7) | 0.00686 (5) | 0.00163 (5) | 0.00268 (5) |
Nd2 | 0.01072 (7) | 0.01661 (7) | 0.01445 (7) | 0.00631 (5) | 0.00181 (5) | 0.00125 (5) |
O1 | 0.0204 (9) | 0.0227 (9) | 0.0208 (8) | 0.0079 (7) | 0.0071 (7) | 0.0075 (7) |
O2 | 0.0152 (8) | 0.0350 (10) | 0.0218 (8) | 0.0094 (7) | 0.0040 (7) | 0.0107 (7) |
C1 | 0.0158 (11) | 0.0155 (11) | 0.0144 (10) | 0.0019 (9) | −0.0002 (9) | −0.0006 (8) |
C2 | 0.0206 (12) | 0.0177 (12) | 0.0213 (12) | 0.0038 (10) | −0.0001 (10) | 0.0045 (9) |
C3 | 0.0181 (12) | 0.0218 (12) | 0.0177 (11) | 0.0102 (10) | 0.0002 (9) | 0.0017 (9) |
C4 | 0.0150 (11) | 0.0192 (12) | 0.0153 (10) | 0.0032 (9) | 0.0044 (9) | 0.0041 (9) |
O3 | 0.0188 (9) | 0.0374 (11) | 0.0207 (8) | 0.0128 (8) | 0.0025 (7) | −0.0040 (7) |
O4 | 0.0169 (9) | 0.0300 (10) | 0.0201 (8) | 0.0068 (7) | −0.0001 (7) | −0.0022 (7) |
O5 | 0.0202 (9) | 0.0382 (11) | 0.0218 (9) | 0.0084 (8) | 0.0032 (7) | −0.0089 (8) |
O6 | 0.0154 (9) | 0.0390 (11) | 0.0263 (9) | 0.0107 (8) | −0.0050 (7) | −0.0075 (8) |
C5 | 0.0175 (11) | 0.0185 (12) | 0.0144 (10) | 0.0047 (9) | 0.0004 (9) | 0.0050 (9) |
C6 | 0.0157 (11) | 0.0156 (11) | 0.0172 (11) | 0.0053 (9) | −0.0003 (9) | 0.0008 (9) |
C7 | 0.0194 (12) | 0.0214 (12) | 0.0158 (11) | 0.0090 (10) | 0.0008 (9) | 0.0012 (9) |
C8 | 0.0143 (11) | 0.0196 (12) | 0.0164 (11) | 0.0038 (9) | 0.0001 (9) | 0.0041 (9) |
O7 | 0.0214 (9) | 0.0221 (9) | 0.0178 (8) | 0.0083 (7) | 0.0055 (7) | 0.0066 (7) |
O8 | 0.0312 (10) | 0.0507 (13) | 0.0328 (10) | 0.0287 (10) | 0.0183 (9) | 0.0250 (9) |
O9 | 0.0159 (8) | 0.0163 (8) | 0.0283 (9) | 0.0053 (7) | 0.0005 (7) | 0.0051 (7) |
O10 | 0.0190 (9) | 0.0186 (9) | 0.0280 (13) | 0.0049 (7) | −0.0048 (9) | 0.0023 (9) |
C9 | 0.0189 (12) | 0.0186 (12) | 0.0187 (11) | 0.0069 (10) | 0.0044 (9) | 0.0002 (9) |
C10 | 0.0241 (13) | 0.0175 (12) | 0.0291 (13) | 0.0080 (10) | 0.0035 (11) | 0.0049 (10) |
C11 | 0.0338 (15) | 0.0207 (13) | 0.0293 (13) | 0.0138 (11) | 0.0086 (12) | 0.0076 (10) |
C12 | 0.0232 (13) | 0.0201 (12) | 0.0235 (12) | 0.0108 (10) | 0.0113 (10) | 0.0064 (10) |
O11 | 0.0258 (10) | 0.0191 (9) | 0.0473 (12) | 0.0073 (8) | −0.0052 (9) | 0.0018 (8) |
O12 | 0.0189 (8) | 0.0170 (9) | 0.0280 (9) | 0.0059 (7) | 0.0028 (7) | 0.0056 (7) |
O13 | 0.0276 (11) | 0.0564 (14) | 0.0273 (10) | 0.0116 (10) | 0.0098 (8) | −0.0031 (9) |
O14 | 0.0186 (9) | 0.0368 (11) | 0.0190 (8) | 0.0086 (8) | 0.0022 (7) | −0.0015 (7) |
Geometric parameters (Å, º) top
Nd1—O1 | 2.4375 (16) | C4—O4 | 1.263 (3) |
Nd1—O4i | 2.5163 (17) | O5—C5 | 1.262 (3) |
Nd1—O6 | 2.4059 (17) | O6—C5 | 1.245 (3) |
Nd1—O7ii | 2.5591 (17) | C5—C6 | 1.519 (3) |
Nd1—O8ii | 2.5158 (18) | C6—C7 | 1.531 (3) |
Nd1—O9 | 2.5441 (17) | C6—H6A | 0.9700 |
Nd1—O10 | 2.5063 (19) | C6—H6B | 0.9700 |
Nd1—O12iii | 2.4994 (17) | C7—C8 | 1.499 (3) |
Nd1—O13 | 2.5108 (19) | C7—H7A | 0.9700 |
Nd2—O1 | 2.6091 (17) | C7—H7B | 0.9700 |
Nd2—O2 | 2.5161 (18) | C8—O8 | 1.251 (3) |
Nd2—O3iv | 2.4078 (17) | C8—O7 | 1.283 (3) |
Nd2—O5 | 2.4602 (17) | O9—C9 | 1.279 (3) |
Nd2—O7ii | 2.4645 (17) | O10—C9 | 1.242 (3) |
Nd2—O9v | 2.4691 (17) | C9—C10 | 1.510 (3) |
Nd2—O11vi | 2.5200 (19) | C10—C11 | 1.530 (4) |
Nd2—O12vi | 2.5948 (17) | C10—H10A | 0.9700 |
Nd2—O14 | 2.4699 (18) | C10—H10B | 0.9700 |
O1—C1 | 1.274 (3) | C11—C12 | 1.506 (3) |
O2—C1 | 1.258 (3) | C11—H11A | 0.9700 |
C1—C2 | 1.502 (3) | C11—H11B | 0.9700 |
C2—C3 | 1.525 (3) | C12—O11 | 1.237 (3) |
C2—H2A | 0.9700 | C12—O12 | 1.290 (3) |
C2—H2B | 0.9700 | O13—H13A | 0.820 |
C3—C4 | 1.516 (3) | O13—H13B | 0.820 |
C3—H3A | 0.9700 | O14—H14A | 0.820 |
C3—H3B | 0.9700 | O14—H14B | 0.820 |
C4—O3 | 1.251 (3) | | |
| | | |
O6—Nd1—O1 | 76.10 (6) | O2—C1—C2 | 121.3 (2) |
O6—Nd1—O12iii | 139.86 (6) | O1—C1—C2 | 120.1 (2) |
O1—Nd1—O12iii | 142.11 (6) | O2—C1—Nd2 | 57.17 (12) |
O6—Nd1—O10 | 76.80 (6) | O1—C1—Nd2 | 61.47 (12) |
O1—Nd1—O10 | 73.98 (6) | C2—C1—Nd2 | 177.62 (16) |
O12iii—Nd1—O10 | 118.09 (6) | C1—C2—C3 | 114.9 (2) |
O6—Nd1—O13 | 78.82 (6) | C1—C2—H2A | 108.6 |
O1—Nd1—O13 | 144.43 (6) | C3—C2—H2A | 108.6 |
O12iii—Nd1—O13 | 70.38 (6) | C1—C2—H2B | 108.6 |
O10—Nd1—O13 | 76.04 (7) | C3—C2—H2B | 108.6 |
O6—Nd1—O8ii | 74.54 (7) | H2A—C2—H2B | 107.5 |
O1—Nd1—O8ii | 118.55 (6) | C4—C3—C2 | 113.4 (2) |
O12iii—Nd1—O8ii | 74.18 (6) | C4—C3—H3A | 108.9 |
O10—Nd1—O8ii | 144.10 (7) | C2—C3—H3A | 108.9 |
O13—Nd1—O8ii | 77.57 (7) | C4—C3—H3B | 108.9 |
O6—Nd1—O4i | 141.91 (6) | C2—C3—H3B | 108.9 |
O1—Nd1—O4i | 70.07 (6) | H3A—C3—H3B | 107.7 |
O12iii—Nd1—O4i | 72.07 (6) | O3—C4—O4 | 124.7 (2) |
O10—Nd1—O4i | 109.09 (7) | O3—C4—C3 | 117.4 (2) |
O13—Nd1—O4i | 139.23 (6) | O4—C4—C3 | 117.9 (2) |
O8ii—Nd1—O4i | 106.80 (7) | O6—C5—O5 | 124.5 (2) |
O6—Nd1—O9 | 125.01 (6) | O6—C5—C6 | 116.9 (2) |
O1—Nd1—O9 | 101.55 (6) | O5—C5—C6 | 118.6 (2) |
O12iii—Nd1—O9 | 69.79 (6) | C5—C6—C7 | 111.42 (19) |
O10—Nd1—O9 | 51.14 (5) | C5—C6—H6A | 109.3 |
O13—Nd1—O9 | 73.16 (6) | C7—C6—H6A | 109.3 |
O8ii—Nd1—O9 | 139.33 (6) | C5—C6—H6B | 109.3 |
O4i—Nd1—O9 | 79.52 (6) | C7—C6—H6B | 109.3 |
O6—Nd1—O7ii | 74.60 (6) | H6A—C6—H6B | 108.0 |
O1—Nd1—O7ii | 69.63 (6) | C8—C7—C6 | 113.88 (19) |
O12iii—Nd1—O7ii | 103.65 (6) | C8—C7—H7A | 108.8 |
O10—Nd1—O7ii | 137.91 (6) | C6—C7—H7A | 108.8 |
O13—Nd1—O7ii | 126.51 (6) | C8—C7—H7B | 108.8 |
O8ii—Nd1—O7ii | 51.03 (5) | C6—C7—H7B | 108.8 |
O4i—Nd1—O7ii | 77.60 (6) | H7A—C7—H7B | 107.7 |
O9—Nd1—O7ii | 157.10 (5) | O8—C8—O7 | 119.3 (2) |
O6—Nd1—C9 | 100.77 (7) | O8—C8—C7 | 121.6 (2) |
O1—Nd1—C9 | 86.90 (6) | O7—C8—C7 | 119.1 (2) |
O3iv—Nd2—O5 | 139.91 (6) | Nd2ii—O7—Nd1ii | 110.39 (6) |
O3iv—Nd2—O7ii | 142.19 (6) | C8—O8—Nd1ii | 96.12 (14) |
O5—Nd2—O7ii | 73.46 (6) | C9—O9—Nd2vii | 154.61 (15) |
O3iv—Nd2—O9v | 72.04 (6) | C9—O9—Nd1 | 93.14 (14) |
O5—Nd2—O9v | 69.73 (6) | Nd2vii—O9—Nd1 | 110.89 (6) |
O7ii—Nd2—O9v | 143.02 (6) | O10—C9—O9 | 119.8 (2) |
O3iv—Nd2—O14 | 78.82 (6) | O10—C9—C10 | 120.3 (2) |
O5—Nd2—O14 | 141.14 (6) | O9—C9—C10 | 119.9 (2) |
O7ii—Nd2—O14 | 71.99 (6) | O10—C9—Nd1 | 58.97 (13) |
O9v—Nd2—O14 | 143.70 (6) | O9—C9—Nd1 | 60.83 (12) |
O3iv—Nd2—O2 | 79.14 (6) | C10—C9—Nd1 | 177.48 (16) |
O5—Nd2—O2 | 100.71 (7) | C9—C10—C11 | 110.2 (2) |
O7ii—Nd2—O2 | 117.97 (5) | C9—C10—H10A | 109.6 |
O9v—Nd2—O2 | 73.23 (6) | C11—C10—H10A | 109.6 |
O14—Nd2—O2 | 80.54 (6) | C9—C10—H10B | 109.6 |
O3iv—Nd2—O11vi | 73.97 (7) | C11—C10—H10B | 109.6 |
O5—Nd2—O11vi | 112.64 (7) | H10A—C10—H10B | 108.1 |
O7ii—Nd2—O11vi | 75.67 (6) | C12—C11—C10 | 110.2 (2) |
O9v—Nd2—O11vi | 115.52 (6) | C12—C11—H11A | 109.6 |
O14—Nd2—O11vi | 75.12 (6) | C10—C11—H11A | 109.6 |
O2—Nd2—O11vi | 146.57 (6) | C12—C11—H11B | 109.6 |
O3iv—Nd2—O12vi | 77.62 (6) | C10—C11—H11B | 109.6 |
O5—Nd2—O12vi | 78.16 (6) | H11A—C11—H11B | 108.1 |
O7ii—Nd2—O12vi | 99.78 (6) | O11—C12—O12 | 120.1 (2) |
O9v—Nd2—O12vi | 69.42 (6) | O11—C12—C11 | 120.0 (2) |
O14—Nd2—O12vi | 124.88 (6) | O12—C12—C11 | 120.0 (2) |
O2—Nd2—O12vi | 140.50 (5) | O11—C12—Nd2viii | 58.23 (13) |
O11vi—Nd2—O12vi | 50.66 (6) | O12—C12—Nd2viii | 61.82 (12) |
O3iv—Nd2—O1 | 123.87 (6) | C11—C12—Nd2viii | 178.14 (19) |
O5—Nd2—O1 | 79.78 (6) | C12—O11—Nd2viii | 97.10 (15) |
O7ii—Nd2—O1 | 68.40 (5) | C12—O12—Nd1ix | 139.93 (15) |
O9v—Nd2—O1 | 107.75 (6) | C12—O12—Nd2viii | 92.19 (14) |
O14—Nd2—O1 | 71.42 (6) | Nd1ix—O12—Nd2viii | 108.29 (6) |
O2—Nd2—O1 | 50.20 (5) | Nd1—O13—H13A | 110.3 |
O11vi—Nd2—O1 | 136.68 (6) | Nd1—O13—H13B | 126.0 |
O12vi—Nd2—O1 | 157.24 (5) | H13A—O13—H13B | 107.4 |
Nd1—O1—Nd2 | 109.61 (6) | Nd2—O14—H14A | 116.9 |
C1—O2—Nd2 | 98.00 (14) | Nd2—O14—H14B | 114.4 |
O2—C1—O1 | 118.5 (2) | H14A—O14—H14B | 115.1 |
| | | |
Nd1ix—O12—C12—O11 | −121.6 (3) | O11vi—Nd2—C1—O2 | −105.89 (18) |
Nd2viii—O12—C12—O11 | 0.7 (2) | O12vi—Nd2—C1—O2 | 55.3 (2) |
Nd1ix—O12—C12—C11 | 58.3 (4) | O1—Nd2—C1—O2 | 175.3 (2) |
Nd2viii—O12—C12—C11 | −179.5 (2) | O3iv—Nd2—C1—O1 | 155.99 (13) |
Nd1ix—O12—C12—Nd2viii | −122.2 (2) | O5—Nd2—C1—O1 | −62.28 (14) |
O11—C12—C11—C10 | 80.7 (3) | O7ii—Nd2—C1—O1 | 11.21 (14) |
O12—C12—C11—C10 | −99.1 (3) | O9v—Nd2—C1—O1 | −132.06 (14) |
C12—C11—C10—C9 | −178.8 (2) | O14—Nd2—C1—O1 | 81.30 (14) |
C11—C10—C9—O10 | −96.7 (3) | O2—Nd2—C1—O1 | −175.3 (2) |
C11—C10—C9—O9 | 84.0 (3) | O11vi—Nd2—C1—O1 | 78.83 (18) |
Nd1ii—O8—C8—O7 | 5.6 (3) | O12vi—Nd2—C1—O1 | −119.99 (19) |
Nd1ii—O8—C8—C7 | −175.7 (2) | O2—C1—C2—C3 | 124.9 (3) |
Nd2ii—O7—C8—O8 | −134.2 (2) | O1—C1—C2—C3 | −57.6 (3) |
Nd1ii—O7—C8—O8 | −5.5 (2) | C1—C2—C3—C4 | −70.1 (3) |
Nd2ii—O7—C8—C7 | 47.0 (4) | C2—C3—C4—O3 | 19.3 (3) |
Nd1ii—O7—C8—C7 | 175.8 (2) | C2—C3—C4—O4 | −161.7 (2) |
Nd2ii—O7—C8—Nd1ii | −128.8 (2) | O5—C5—O6—Nd1 | 4.5 (5) |
O8—C8—C7—C6 | −3.2 (3) | C6—C5—O6—Nd1 | −175.2 (2) |
O7—C8—C7—C6 | 175.5 (2) | O1—Nd1—O6—C5 | −46.4 (3) |
C8—C7—C6—C5 | 89.2 (3) | O12iii—Nd1—O6—C5 | 119.0 (3) |
C7—C6—C5—O6 | 63.0 (3) | O10—Nd1—O6—C5 | −122.8 (3) |
C7—C6—C5—O5 | −116.7 (3) | O4i—Nd1—O6—C5 | −18.6 (4) |
O6—C5—O5—Nd2 | 11.3 (4) | O8ii—Nd1—O6—C5 | 79.0 (3) |
C6—C5—O5—Nd2 | −169.02 (17) | O13—Nd1—O6—C5 | 158.8 (3) |
O10—C9—O9—Nd2vii | 159.4 (3) | O9—Nd1—O6—C5 | −140.9 (3) |
C10—C9—O9—Nd2vii | −21.3 (5) | O7ii—Nd1—O6—C5 | 26.0 (3) |
Nd1—C9—O9—Nd2vii | 161.5 (4) | C9—Nd1—O6—C5 | −130.4 (3) |
O10—C9—O9—Nd1 | −2.1 (2) | C8ii—Nd1—O6—C5 | 52.9 (3) |
C10—C9—O9—Nd1 | 177.2 (2) | O1—C1—O2—Nd2 | 4.7 (2) |
O9—C9—O10—Nd1 | 2.1 (3) | C2—C1—O2—Nd2 | −177.80 (19) |
C10—C9—O10—Nd1 | −177.1 (2) | O3iv—Nd2—O2—C1 | 151.29 (15) |
C9—O10—Nd1—O6 | −162.18 (17) | O5—Nd2—O2—C1 | −69.47 (15) |
C9—O10—Nd1—O1 | 118.73 (17) | O7ii—Nd2—O2—C1 | 7.35 (16) |
C9—O10—Nd1—O12iii | −22.29 (19) | O9v—Nd2—O2—C1 | −134.35 (15) |
C9—O10—Nd1—O4i | 57.09 (17) | O14—Nd2—O2—C1 | 71.00 (15) |
C9—O10—Nd1—O8ii | −124.48 (16) | O11vi—Nd2—O2—C1 | 114.54 (16) |
C9—O10—Nd1—O13 | −80.60 (17) | O12vi—Nd2—O2—C1 | −153.82 (13) |
C9—O10—Nd1—O9 | −1.19 (14) | O1—Nd2—O2—C1 | −2.63 (13) |
C9—O10—Nd1—O7ii | 149.62 (14) | C12vi—Nd2—O2—C1 | 163.18 (16) |
C9—O10—Nd1—C8ii | −169.77 (14) | O2—C1—O1—Nd1 | 177.7 (3) |
C9—O9—Nd1—O6 | 23.94 (16) | C2—C1—O1—Nd1 | 0.2 (5) |
Nd2vii—O9—Nd1—O6 | −147.68 (7) | Nd2—C1—O1—Nd1 | −177.8 (4) |
C9—O9—Nd1—O1 | −57.08 (14) | O2—C1—O1—Nd2 | −4.5 (2) |
Nd2vii—O9—Nd1—O1 | 131.30 (7) | C2—C1—O1—Nd2 | 177.97 (19) |
C9—O9—Nd1—O12iii | 161.37 (15) | O6—Nd1—O1—C1 | −114.5 (4) |
Nd2vii—O9—Nd1—O12iii | −10.24 (6) | O12iii—Nd1—O1—C1 | 80.9 (4) |
C9—O9—Nd1—O10 | 1.15 (14) | O10—Nd1—O1—C1 | −34.5 (4) |
Nd2vii—O9—Nd1—O10 | −170.46 (11) | O4i—Nd1—O1—C1 | 83.3 (4) |
C9—O9—Nd1—O4i | −124.01 (15) | O8ii—Nd1—O1—C1 | −177.9 (4) |
Nd2vii—O9—Nd1—O4i | 64.38 (7) | O13—Nd1—O1—C1 | −68.3 (4) |
C9—O9—Nd1—O8ii | 132.33 (15) | O9—Nd1—O1—C1 | 9.0 (4) |
Nd2vii—O9—Nd1—O8ii | −39.29 (13) | O7ii—Nd1—O1—C1 | 167.0 (4) |
C9—O9—Nd1—O13 | 86.61 (14) | C9—Nd1—O1—C1 | −12.6 (4) |
Nd2vii—O9—Nd1—O13 | −85.03 (8) | C8ii—Nd1—O1—C1 | 175.7 (4) |
C9—O9—Nd1—O7ii | −121.73 (17) | O6—Nd1—O1—Nd2 | 67.86 (7) |
Nd2vii—O9—Nd1—O7ii | 66.65 (16) | O12iii—Nd1—O1—Nd2 | −96.78 (10) |
Nd2vii—O9—Nd1—C9 | −171.62 (18) | O10—Nd1—O1—Nd2 | 147.84 (8) |
C9—O9—Nd1—C8ii | 163.81 (17) | O4i—Nd1—O1—Nd2 | −94.36 (8) |
Nd2vii—O9—Nd1—C8ii | −7.8 (2) | O8ii—Nd1—O1—Nd2 | 4.44 (10) |
O10—C9—Nd1—O6 | 17.66 (17) | O13—Nd1—O1—Nd2 | 114.26 (11) |
O9—C9—Nd1—O6 | −160.23 (14) | O9—Nd1—O1—Nd2 | −168.59 (6) |
O10—C9—Nd1—O1 | −57.57 (17) | O7ii—Nd1—O1—Nd2 | −10.63 (6) |
O9—C9—Nd1—O1 | 124.55 (14) | C9—Nd1—O1—Nd2 | 169.74 (8) |
O10—C9—Nd1—O12iii | 160.39 (17) | C8ii—Nd1—O1—Nd2 | −1.94 (7) |
O9—C9—Nd1—O12iii | −17.50 (14) | O3iv—Nd2—O1—C1 | −28.74 (16) |
O9—C9—Nd1—O10 | −177.9 (3) | O5—Nd2—O1—C1 | 115.94 (14) |
O10—C9—Nd1—O4i | −127.27 (17) | O7ii—Nd2—O1—C1 | −167.95 (15) |
O9—C9—Nd1—O4i | 54.85 (14) | O9v—Nd2—O1—C1 | 51.20 (14) |
O10—C9—Nd1—O8ii | 95.1 (2) | O14—Nd2—O1—C1 | −90.55 (14) |
O9—C9—Nd1—O8ii | −82.8 (2) | O2—Nd2—O1—C1 | 2.57 (13) |
O10—C9—Nd1—O13 | 92.39 (16) | O11vi—Nd2—O1—C1 | −131.80 (14) |
O9—C9—Nd1—O13 | −85.29 (14) | O12vi—Nd2—O1—C1 | 130.08 (16) |
O10—C9—Nd1—O9 | 177.9 (3) | C12vi—Nd2—O1—C1 | −161.89 (16) |
O10—C9—Nd1—O7ii | −58.5 (2) | O3iv—Nd2—O1—Nd1 | 150.34 (7) |
O9—C9—Nd1—O7ii | 123.67 (17) | O5—Nd2—O1—Nd1 | −64.98 (7) |
C5—O5—Nd2—O3iv | 152.9 (2) | O7ii—Nd2—O1—Nd1 | 11.13 (6) |
C5—O5—Nd2—O7ii | −49.1 (3) | O9v—Nd2—O1—Nd1 | −129.71 (7) |
C5—O5—Nd2—O9v | 134.6 (3) | O14—Nd2—O1—Nd1 | 88.53 (8) |
C5—O5—Nd2—O14 | −21.0 (3) | O2—Nd2—O1—Nd1 | −178.34 (11) |
C5—O5—Nd2—O2 | 67.1 (3) | O11vi—Nd2—O1—Nd1 | 47.28 (12) |
C5—O5—Nd2—O11vi | −115.3 (3) | O12vi—Nd2—O1—Nd1 | −50.84 (17) |
C5—O5—Nd2—O12vi | −153.2 (3) | C12vi—Nd2—O1—Nd1 | 17.19 (19) |
C5—O5—Nd2—O1 | 21.3 (3) | C1—Nd2—O1—Nd1 | 179.08 (17) |
C5—O5—Nd2—C12vi | −134.2 (3) | O4—C4—O3—Nd2iv | 40.0 (4) |
C5—O5—Nd2—C1 | 43.9 (3) | C3—C4—O3—Nd2iv | −141.1 (2) |
O3iv—Nd2—C1—O2 | −28.72 (15) | O3—C4—O4—Nd1i | −5.9 (4) |
O5—Nd2—C1—O2 | 113.01 (15) | C3—C4—O4—Nd1i | 175.16 (16) |
O7ii—Nd2—C1—O2 | −173.50 (14) | O12—C12—O11—Nd2viii | −0.7 (3) |
O9v—Nd2—C1—O2 | 43.23 (15) | C11—C12—O11—Nd2viii | 179.5 (2) |
O14—Nd2—C1—O2 | −103.41 (15) | | |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+2; (iii) x, y−1, z; (iv) −x+2, −y+1, −z+1; (v) x+1, y, z; (vi) x+1, y−1, z; (vii) x−1, y, z; (viii) x−1, y+1, z; (ix) x, y+1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O13—H13A···O5vii | 0.82 | 2.04 | 2.845 (3) | 169 |
O13—H13B···O8vii | 0.82 | 2.38 | 2.917 (5) | 124 |
O14—H14A···O2iv | 0.82 | 1.91 | 2.731 (4) | 173 |
O14—H14B···O4i | 0.82 | 2.06 | 2.868 (4) | 169 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (iv) −x+2, −y+1, −z+1; (vii) x−1, y, z. |