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The title compound, (C
3H
5N
2)
2[NiNa
2Mo
6O
18(OH)
6]·2H
2O, features inversion-generated hexamolybdonickelate anions (Ni site symmetry
). The anions are linked by the octahedrally coordinated sodium cations into a three-dimensional network containing one-dimensional channels. The imidazolium cations are embedded in the channels and interact with the inorganic framework by way of N—H
O hydrogen bonds.
Supporting information
CCDC reference: 629832
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C)= 0.008 Å
- R factor = 0.028
- wR factor = 0.069
- Data-to-parameter ratio = 13.7
checkCIF/PLATON results
No syntax errors found
No errors found in this datablock
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL.
Poly[bis(imidazolium) hexahydroxooctadecaoxodisodiohexamolybdonickelate
dihydrate]
top
Crystal data top
(C3H5N2)2[NiNa2Mo6O18(OH)6]·2H2O | F(000) = 1188 |
Mr = 1244.57 | Dx = 2.879 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 6347 reflections |
a = 7.1305 (7) Å | θ = 1.8–26.1° |
b = 14.0039 (14) Å | µ = 3.32 mm−1 |
c = 14.7479 (15) Å | T = 296 K |
β = 102.874 (1)° | Prism, green |
V = 1435.6 (2) Å3 | 0.25 × 0.21 × 0.14 mm |
Z = 2 | |
Data collection top
Bruker SMART APEX-II CCD diffractometer | 2814 independent reflections |
Radiation source: fine-focus sealed tube | 2703 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
not measured scans | θmax = 26.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −8→8 |
Tmin = 0.445, Tmax = 0.630 | k = −15→17 |
7331 measured reflections | l = −18→15 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.028 | H-atom parameters constrained |
wR(F2) = 0.069 | w = 1/[σ2(Fo2) + (0.0206P)2 + 9.957P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max < 0.001 |
2814 reflections | Δρmax = 0.80 e Å−3 |
206 parameters | Δρmin = −0.92 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: 0.0231 (5) |
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 | |
Ni | 0.0000 | 0.5000 | 0.5000 | 0.01257 (17) | |
Mo1 | 0.07365 (5) | 0.67175 (3) | 0.65600 (3) | 0.01292 (12) | |
Mo2 | 0.36732 (5) | 0.48311 (3) | 0.68195 (3) | 0.01291 (13) | |
Mo3 | 0.29397 (5) | 0.31256 (3) | 0.52397 (2) | 0.01282 (13) | |
Na1 | 0.3929 (3) | 0.22653 (13) | 0.77766 (13) | 0.0206 (4) | |
O1 | −0.2235 (4) | 0.4171 (2) | 0.4324 (2) | 0.0135 (6) | |
H1 | −0.2906 | 0.3879 | 0.4591 | 0.016* | |
O2 | 0.1519 (4) | 0.4263 (2) | 0.4211 (2) | 0.0139 (6) | |
H2 | 0.2213 | 0.4645 | 0.3962 | 0.017* | |
O3 | −0.1214 (4) | 0.5968 (2) | 0.4025 (2) | 0.0130 (6) | |
H3 | −0.0284 | 0.6244 | 0.3779 | 0.016* | |
O4 | 0.4567 (4) | 0.4169 (2) | 0.5843 (2) | 0.0161 (6) | |
O5 | 0.4354 (5) | 0.2801 (2) | 0.4485 (2) | 0.0219 (7) | |
O6 | 0.2697 (4) | 0.7470 (2) | 0.6856 (2) | 0.0185 (6) | |
O7 | 0.3416 (5) | 0.2294 (2) | 0.6111 (2) | 0.0223 (7) | |
O8 | 0.4016 (5) | 0.3987 (2) | 0.7687 (2) | 0.0223 (7) | |
O9 | 0.1722 (4) | 0.5572 (2) | 0.7252 (2) | 0.0162 (6) | |
O10 | −0.0700 (5) | 0.7060 (2) | 0.7285 (2) | 0.0224 (7) | |
O11 | 0.5614 (5) | 0.5578 (2) | 0.7125 (2) | 0.0216 (7) | |
O12 | −0.0467 (4) | 0.7347 (2) | 0.5427 (2) | 0.0162 (6) | |
O13w | 0.1901 (5) | 0.6633 (3) | 0.3528 (3) | 0.0428 (11) | |
H1w | 0.1983 | 0.7034 | 0.3108 | 0.051* | |
H2w | 0.2604 | 0.6143 | 0.3480 | 0.051* | |
N1 | 0.7968 (7) | 0.0464 (3) | 0.5884 (3) | 0.0298 (10) | |
H1n | 0.8266 | 0.0457 | 0.6482 | 0.036* | |
N2 | 0.7288 (8) | 0.0959 (4) | 0.4490 (3) | 0.0402 (12) | |
H2n | 0.7070 | 0.1336 | 0.4017 | 0.048* | |
C1 | 0.7723 (9) | 0.1226 (4) | 0.5367 (4) | 0.0365 (13) | |
H1a | 0.7837 | 0.1852 | 0.5581 | 0.044* | |
C2 | 0.7241 (9) | −0.0017 (5) | 0.4454 (4) | 0.0381 (13) | |
H2a | 0.6958 | −0.0392 | 0.3921 | 0.046* | |
C3 | 0.7676 (9) | −0.0322 (4) | 0.5325 (4) | 0.0341 (12) | |
H3a | 0.7765 | −0.0955 | 0.5520 | 0.041* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni | 0.0134 (4) | 0.0104 (4) | 0.0131 (4) | 0.0018 (3) | 0.0011 (3) | −0.0008 (3) |
Mo1 | 0.0128 (2) | 0.0117 (2) | 0.0138 (2) | 0.00080 (13) | 0.00198 (14) | −0.00316 (14) |
Mo2 | 0.0141 (2) | 0.0100 (2) | 0.0131 (2) | 0.00057 (13) | −0.00020 (14) | −0.00008 (13) |
Mo3 | 0.0149 (2) | 0.01111 (19) | 0.0122 (2) | 0.00333 (13) | 0.00245 (14) | −0.00013 (13) |
Na1 | 0.0191 (9) | 0.0184 (9) | 0.0247 (10) | 0.0000 (7) | 0.0056 (7) | 0.0038 (7) |
O1 | 0.0135 (14) | 0.0124 (14) | 0.0158 (15) | −0.0006 (11) | 0.0057 (11) | 0.0006 (12) |
O2 | 0.0152 (14) | 0.0105 (14) | 0.0162 (15) | −0.0024 (11) | 0.0038 (12) | 0.0006 (12) |
O3 | 0.0124 (14) | 0.0117 (14) | 0.0153 (14) | −0.0012 (11) | 0.0039 (11) | 0.0000 (12) |
O4 | 0.0122 (14) | 0.0172 (15) | 0.0189 (15) | 0.0003 (12) | 0.0034 (12) | −0.0015 (12) |
O5 | 0.0237 (17) | 0.0244 (17) | 0.0192 (17) | 0.0070 (14) | 0.0081 (13) | −0.0015 (14) |
O6 | 0.0186 (15) | 0.0163 (15) | 0.0198 (16) | −0.0014 (12) | 0.0023 (12) | −0.0051 (13) |
O7 | 0.0305 (18) | 0.0156 (16) | 0.0188 (17) | 0.0037 (13) | 0.0014 (14) | 0.0048 (13) |
O8 | 0.0287 (18) | 0.0154 (16) | 0.0199 (17) | 0.0036 (13) | −0.0006 (14) | 0.0044 (13) |
O9 | 0.0214 (16) | 0.0165 (15) | 0.0108 (14) | 0.0026 (12) | 0.0038 (12) | −0.0003 (12) |
O10 | 0.0216 (17) | 0.0247 (17) | 0.0220 (17) | 0.0016 (14) | 0.0073 (13) | −0.0097 (14) |
O11 | 0.0225 (17) | 0.0153 (16) | 0.0249 (17) | −0.0034 (13) | 0.0010 (13) | −0.0042 (13) |
O12 | 0.0192 (15) | 0.0099 (14) | 0.0179 (16) | −0.0011 (12) | 0.0007 (12) | 0.0007 (12) |
O13w | 0.025 (2) | 0.057 (3) | 0.050 (3) | 0.0097 (18) | 0.0152 (18) | 0.033 (2) |
N1 | 0.043 (3) | 0.029 (2) | 0.018 (2) | −0.002 (2) | 0.0075 (18) | −0.0015 (18) |
N2 | 0.057 (3) | 0.038 (3) | 0.025 (2) | 0.007 (2) | 0.008 (2) | 0.015 (2) |
C1 | 0.053 (4) | 0.022 (3) | 0.038 (3) | 0.002 (2) | 0.017 (3) | 0.001 (2) |
C2 | 0.041 (3) | 0.045 (3) | 0.027 (3) | 0.002 (3) | 0.006 (2) | −0.012 (3) |
C3 | 0.051 (3) | 0.017 (2) | 0.034 (3) | 0.000 (2) | 0.007 (3) | 0.001 (2) |
Geometric parameters (Å, º) top
Ni—O3 | 2.024 (3) | Mo3—O2 | 2.276 (3) |
Ni—O2 | 2.037 (3) | Na1—O10ii | 2.302 (4) |
Ni—O1 | 2.043 (3) | Na1—O6iii | 2.363 (4) |
Ni—O3i | 2.024 (3) | Na1—O11iii | 2.386 (4) |
Ni—O2i | 2.037 (3) | Na1—O7 | 2.402 (4) |
Ni—O1i | 2.043 (3) | Na1—O8 | 2.417 (4) |
Mo1—O10 | 1.705 (3) | Na1—O5iv | 2.471 (4) |
Mo1—O6 | 1.727 (3) | O1—H1 | 0.7976 |
Mo1—O12 | 1.915 (3) | O2—H2 | 0.8645 |
Mo1—O9 | 1.947 (3) | O3—H3 | 0.9106 |
Mo1—O2i | 2.225 (3) | O13w—H1w | 0.8474 |
Mo1—O1i | 2.238 (3) | O13w—H2w | 0.8624 |
Mo2—O11 | 1.713 (3) | N1—C1 | 1.300 (7) |
Mo2—O8 | 1.719 (3) | N1—C3 | 1.363 (7) |
Mo2—O4 | 1.936 (3) | N1—H1n | 0.8600 |
Mo2—O9 | 1.953 (3) | N2—C1 | 1.315 (8) |
Mo2—O3i | 2.215 (3) | N2—C2 | 1.367 (8) |
Mo2—O1i | 2.253 (3) | N2—H2n | 0.8600 |
Mo3—O7 | 1.711 (3) | C1—H1a | 0.9300 |
Mo3—O5 | 1.722 (3) | C2—C3 | 1.324 (8) |
Mo3—O12i | 1.934 (3) | C2—H2a | 0.9300 |
Mo3—O4 | 1.953 (3) | C3—H3a | 0.9300 |
Mo3—O3i | 2.213 (3) | | |
| | | |
O3i—Ni—O3 | 180.0 | O3i—Mo3—O2 | 73.21 (11) |
O3i—Ni—O2i | 97.54 (12) | O10ii—Na1—O6iii | 169.29 (15) |
O3—Ni—O2i | 82.46 (12) | O10ii—Na1—O11iii | 90.04 (13) |
O3i—Ni—O2 | 82.46 (12) | O6iii—Na1—O11iii | 89.32 (13) |
O3—Ni—O2 | 97.54 (12) | O10ii—Na1—O7 | 92.23 (13) |
O2i—Ni—O2 | 180.0 | O6iii—Na1—O7 | 98.48 (13) |
O3i—Ni—O1i | 82.53 (12) | O11iii—Na1—O7 | 93.80 (13) |
O3—Ni—O1i | 97.47 (12) | O10ii—Na1—O8 | 99.20 (13) |
O2i—Ni—O1i | 83.65 (12) | O6iii—Na1—O8 | 81.61 (12) |
O2—Ni—O1i | 96.35 (12) | O11iii—Na1—O8 | 170.76 (14) |
O3i—Ni—O1 | 97.47 (12) | O7—Na1—O8 | 85.84 (12) |
O3—Ni—O1 | 82.53 (12) | O10ii—Na1—O5iv | 85.97 (13) |
O2i—Ni—O1 | 96.35 (12) | O6iii—Na1—O5iv | 83.32 (12) |
O2—Ni—O1 | 83.65 (12) | O11iii—Na1—O5iv | 85.24 (13) |
O1i—Ni—O1 | 180.0 | O7—Na1—O5iv | 177.96 (14) |
O10—Mo1—O6 | 103.56 (15) | O8—Na1—O5iv | 95.40 (13) |
O10—Mo1—O12 | 101.66 (15) | Ni—O1—Mo1i | 100.28 (12) |
O6—Mo1—O12 | 96.89 (14) | Ni—O1—Mo2i | 100.86 (12) |
O10—Mo1—O9 | 95.77 (15) | Mo1i—O1—Mo2i | 96.08 (11) |
O6—Mo1—O9 | 101.12 (14) | Ni—O1—H1 | 122.6 |
O12—Mo1—O9 | 151.19 (13) | Mo1i—O1—H1 | 114.9 |
O10—Mo1—O2i | 91.59 (14) | Mo2i—O1—H1 | 117.7 |
O6—Mo1—O2i | 163.33 (13) | Ni—O2—Mo1i | 100.90 (12) |
O12—Mo1—O2i | 72.89 (12) | Ni—O2—Mo3 | 100.86 (12) |
O9—Mo1—O2i | 83.96 (12) | Mo1i—O2—Mo3 | 94.15 (11) |
O10—Mo1—O1i | 162.28 (14) | Ni—O2—H2 | 111.0 |
O6—Mo1—O1i | 91.28 (13) | Mo1i—O2—H2 | 125.5 |
O12—Mo1—O1i | 85.83 (12) | Mo3—O2—H2 | 120.3 |
O9—Mo1—O1i | 71.55 (11) | Ni—O3—Mo3i | 103.46 (12) |
O2i—Mo1—O1i | 75.14 (11) | Ni—O3—Mo2i | 102.77 (12) |
O11—Mo2—O8 | 104.54 (16) | Mo3i—O3—Mo2i | 96.23 (11) |
O11—Mo2—O4 | 96.16 (14) | Ni—O3—H3 | 109.5 |
O8—Mo2—O4 | 102.06 (15) | Mo3i—O3—H3 | 119.0 |
O11—Mo2—O9 | 100.51 (14) | Mo2i—O3—H3 | 123.1 |
O8—Mo2—O9 | 96.64 (15) | Mo2—O4—Mo3 | 115.88 (15) |
O4—Mo2—O9 | 150.90 (13) | Mo3—O5—Na1v | 135.45 (18) |
O11—Mo2—O3i | 161.51 (14) | Mo1—O6—Na1vi | 135.16 (17) |
O8—Mo2—O3i | 92.01 (14) | Mo3—O7—Na1 | 137.64 (18) |
O4—Mo2—O3i | 71.96 (11) | Mo2—O8—Na1 | 136.51 (18) |
O9—Mo2—O3i | 85.40 (12) | Mo1—O9—Mo2 | 117.83 (15) |
O11—Mo2—O1i | 91.41 (14) | Mo1—O10—Na1vii | 138.20 (19) |
O8—Mo2—O1i | 161.63 (14) | Mo2—O11—Na1vi | 135.40 (18) |
O4—Mo2—O1i | 84.87 (12) | Mo1—O12—Mo3i | 117.82 (15) |
O9—Mo2—O1i | 71.11 (11) | H1w—O13w—H2w | 109.5 |
O3i—Mo2—O1i | 73.80 (11) | C1—N1—C3 | 109.0 (5) |
O7—Mo3—O5 | 105.01 (16) | C1—N1—H1n | 125.5 |
O7—Mo3—O12i | 98.91 (15) | C3—N1—H1n | 125.5 |
O5—Mo3—O12i | 100.35 (15) | C1—N2—C2 | 108.7 (5) |
O7—Mo3—O4 | 99.72 (15) | C1—N2—H2n | 125.7 |
O5—Mo3—O4 | 96.79 (15) | C2—N2—H2n | 125.7 |
O12i—Mo3—O4 | 150.40 (13) | N1—C1—N2 | 108.4 (5) |
O7—Mo3—O3i | 93.53 (14) | N1—C1—H1a | 125.8 |
O5—Mo3—O3i | 159.77 (14) | N2—C1—H1a | 125.8 |
O12i—Mo3—O3i | 84.38 (12) | C3—C2—N2 | 106.7 (5) |
O4—Mo3—O3i | 71.71 (11) | C3—C2—H2a | 126.7 |
O7—Mo3—O2 | 163.97 (14) | N2—C2—H2a | 126.7 |
O5—Mo3—O2 | 89.54 (14) | C2—C3—N1 | 107.3 (5) |
O12i—Mo3—O2 | 71.38 (11) | C2—C3—H3a | 126.4 |
O4—Mo3—O2 | 84.88 (12) | N1—C3—H3a | 126.4 |
| | | |
O3i—Ni—O1—Mo1i | −80.20 (12) | O9—Mo1—O6—Na1vi | 31.9 (3) |
O3—Ni—O1—Mo1i | 99.80 (12) | O2i—Mo1—O6—Na1vi | −74.5 (5) |
O2i—Ni—O1—Mo1i | −178.69 (12) | O1i—Mo1—O6—Na1vi | −39.5 (2) |
O2—Ni—O1—Mo1i | 1.31 (12) | O5—Mo3—O7—Na1 | 138.6 (3) |
O3i—Ni—O1—Mo2i | −178.50 (11) | O12i—Mo3—O7—Na1 | −118.1 (3) |
O3—Ni—O1—Mo2i | 1.50 (11) | O4—Mo3—O7—Na1 | 38.8 (3) |
O2i—Ni—O1—Mo2i | 83.00 (12) | O3i—Mo3—O7—Na1 | −33.3 (3) |
O2—Ni—O1—Mo2i | −97.00 (12) | O2—Mo3—O7—Na1 | −66.8 (6) |
O3i—Ni—O2—Mo1i | 97.12 (13) | O10ii—Na1—O7—Mo3 | 89.8 (3) |
O3—Ni—O2—Mo1i | −82.88 (13) | O6iii—Na1—O7—Mo3 | −90.2 (3) |
O1i—Ni—O2—Mo1i | 178.68 (12) | O11iii—Na1—O7—Mo3 | 179.9 (3) |
O1—Ni—O2—Mo1i | −1.32 (12) | O8—Na1—O7—Mo3 | −9.3 (3) |
O3i—Ni—O2—Mo3 | 0.69 (11) | O11—Mo2—O8—Na1 | −131.5 (3) |
O3—Ni—O2—Mo3 | −179.31 (11) | O4—Mo2—O8—Na1 | −31.8 (3) |
O1i—Ni—O2—Mo3 | 82.26 (12) | O9—Mo2—O8—Na1 | 125.8 (3) |
O1—Ni—O2—Mo3 | −97.74 (12) | O3i—Mo2—O8—Na1 | 40.2 (3) |
O7—Mo3—O2—Ni | 34.5 (5) | O1i—Mo2—O8—Na1 | 78.9 (5) |
O5—Mo3—O2—Ni | −169.93 (15) | O10ii—Na1—O8—Mo2 | −87.1 (3) |
O12i—Mo3—O2—Ni | 88.99 (14) | O6iii—Na1—O8—Mo2 | 103.7 (3) |
O4—Mo3—O2—Ni | −73.07 (13) | O7—Na1—O8—Mo2 | 4.5 (3) |
O3i—Mo3—O2—Ni | −0.65 (11) | O5iv—Na1—O8—Mo2 | −173.9 (3) |
O7—Mo3—O2—Mo1i | −67.4 (5) | O10—Mo1—O9—Mo2 | −176.37 (18) |
O5—Mo3—O2—Mo1i | 88.13 (14) | O6—Mo1—O9—Mo2 | −71.29 (19) |
O12i—Mo3—O2—Mo1i | −12.95 (11) | O12—Mo1—O9—Mo2 | 56.4 (3) |
O4—Mo3—O2—Mo1i | −175.01 (12) | O2i—Mo1—O9—Mo2 | 92.64 (17) |
O3i—Mo3—O2—Mo1i | −102.59 (12) | O1i—Mo1—O9—Mo2 | 16.32 (14) |
O2i—Ni—O3—Mo3i | 0.72 (12) | O11—Mo2—O9—Mo1 | 71.6 (2) |
O2—Ni—O3—Mo3i | −179.28 (12) | O8—Mo2—O9—Mo1 | 177.81 (18) |
O1i—Ni—O3—Mo3i | −81.82 (13) | O4—Mo2—O9—Mo1 | −52.3 (3) |
O1—Ni—O3—Mo3i | 98.18 (13) | O3i—Mo2—O9—Mo1 | −90.69 (17) |
O2i—Ni—O3—Mo2i | −98.99 (13) | O1i—Mo2—O9—Mo1 | −16.25 (14) |
O2—Ni—O3—Mo2i | 81.01 (13) | O6—Mo1—O10—Na1vii | 141.2 (3) |
O1i—Ni—O3—Mo2i | 178.47 (11) | O12—Mo1—O10—Na1vii | 41.1 (3) |
O1—Ni—O3—Mo2i | −1.53 (11) | O9—Mo1—O10—Na1vii | −115.9 (3) |
O11—Mo2—O4—Mo3 | 176.75 (17) | O2i—Mo1—O10—Na1vii | −31.8 (3) |
O8—Mo2—O4—Mo3 | 70.41 (19) | O1i—Mo1—O10—Na1vii | −72.7 (6) |
O9—Mo2—O4—Mo3 | −58.4 (3) | O8—Mo2—O11—Na1vi | −132.8 (3) |
O3i—Mo2—O4—Mo3 | −17.77 (14) | O4—Mo2—O11—Na1vi | 123.0 (3) |
O1i—Mo2—O4—Mo3 | −92.38 (16) | O9—Mo2—O11—Na1vi | −33.1 (3) |
O7—Mo3—O4—Mo2 | −72.72 (19) | O3i—Mo2—O11—Na1vi | 74.2 (5) |
O5—Mo3—O4—Mo2 | −179.28 (17) | O1i—Mo2—O11—Na1vi | 38.0 (3) |
O12i—Mo3—O4—Mo2 | 55.6 (3) | O10—Mo1—O12—Mo3i | −70.7 (2) |
O3i—Mo3—O4—Mo2 | 17.81 (14) | O6—Mo1—O12—Mo3i | −176.16 (17) |
O2—Mo3—O4—Mo2 | 91.80 (16) | O9—Mo1—O12—Mo3i | 55.3 (3) |
O7—Mo3—O5—Na1v | 139.4 (2) | O2i—Mo1—O12—Mo3i | 17.33 (15) |
O12i—Mo3—O5—Na1v | 37.1 (3) | O1i—Mo1—O12—Mo3i | 93.05 (17) |
O4—Mo3—O5—Na1v | −118.6 (2) | C3—N1—C1—N2 | −0.2 (7) |
O3i—Mo3—O5—Na1v | −64.8 (5) | C2—N2—C1—N1 | 0.5 (7) |
O2—Mo3—O5—Na1v | −33.8 (2) | C1—N2—C2—C3 | −0.6 (7) |
O10—Mo1—O6—Na1vi | 130.7 (2) | N2—C2—C3—N1 | 0.5 (7) |
O12—Mo1—O6—Na1vi | −125.5 (2) | C1—N1—C3—C2 | −0.2 (7) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x, y−1/2, −z+3/2; (iii) −x+1, y−1/2, −z+3/2; (iv) x, −y+1/2, z+1/2; (v) x, −y+1/2, z−1/2; (vi) −x+1, y+1/2, −z+3/2; (vii) −x, y+1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O13w | 0.91 | 1.77 | 2.659 (5) | 166 |
O13w—H2w···O4viii | 0.86 | 2.09 | 2.725 (5) | 130 |
O13w—H1w···O6ix | 0.85 | 2.14 | 2.932 (5) | 156 |
O13w—H1w···O10ix | 0.85 | 2.39 | 2.938 (5) | 123 |
N1—H1n···O9iii | 0.86 | 1.87 | 2.712 (5) | 165 |
N2—H2n···O6viii | 0.86 | 2.14 | 2.965 (6) | 161 |
Symmetry codes: (iii) −x+1, y−1/2, −z+3/2; (viii) −x+1, −y+1, −z+1; (ix) x, −y+3/2, z−1/2. |
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