Chem. J. Chinese Universities ›› 2016, Vol. 37 ›› Issue (9): 1589.doi: 10.7503/cjcu20160289
• Articles: Inorganic Chemistry • Previous Articles Next Articles
GAO Lijuan, WANG Li, WANG Shengyan, JING Shubo*()
Received:
2016-04-26
Online:
2016-09-10
Published:
2016-08-26
Contact:
JING Shubo
E-mail:jingsb@jlu.edu.cn
Supported by:
CLC Number:
TrendMD:
GAO Lijuan, WANG Li, WANG Shengyan, JING Shubo. Influence of Solvent on Structure of Ni(Ⅱ) Metal-organic Frameworks†[J]. Chem. J. Chinese Universities, 2016, 37(9): 1589.
Compound | 1 | 2 | 3 |
---|---|---|---|
CCDC No. | 1472035 | 1472036 | 1472037 |
Empirical formula | C23H21N5O5Ni | C20H18N4O6Ni | C22H22N4O6Ni |
Formula weight | 505.69 | 468.69 | 497.13 |
Crystal system | Orthorhombic | Monoclinic | Monoclinic |
Space group | Pnna | P21/c | P21/c |
a/nm | 1.20404(9) | 0.59980(5) | 0.78049(16) |
b/nm | 1.08946(7) | 0.74515(6) | 1.3323(3) |
c/nm | 1.74538(12) | 2.2385(2) | 1.0684(2) |
α/(°) | 90 | 90 | 90 |
β/(°) | 90 | 100.782(5) | 94.03(3) |
γ/(°) | 90 | 90 | 90 |
Volume/nm3 | 2.2895(3) | 0.98281(14) | 1.1082(4) |
Z, Dc/(Mg·m-3) | 4, 1.355 | 2, 1.571 | 1, 1.490 |
F(000) | 928 | 484 | 516 |
θ range/(°) | 2.05—25.10 | 1.85—25.03 | 2.45—25.05 |
Goodness-of-fit on F2 | 1.051 | 1.065 | 1.080 |
R1, wR2[I>2σ(I)]* | R1=0.0736, wR2=0.1523 | R1=0.0431, wR2=0.1248 | R1=0.0319, wR2=0.0727 |
R1, wR2(all data)* | R1=0.0915, wR2=0.1598 | R1=0.0497, wR2=0.1308 | R1=0.0494, wR2=0.0809 |
Largest difference in peak and | 639 and -617 | 745 and -603 | 226 and -351 |
hole/(e·nm-3) |
Table 1 Crystal data and structure refinement for compounds 1—3
Compound | 1 | 2 | 3 |
---|---|---|---|
CCDC No. | 1472035 | 1472036 | 1472037 |
Empirical formula | C23H21N5O5Ni | C20H18N4O6Ni | C22H22N4O6Ni |
Formula weight | 505.69 | 468.69 | 497.13 |
Crystal system | Orthorhombic | Monoclinic | Monoclinic |
Space group | Pnna | P21/c | P21/c |
a/nm | 1.20404(9) | 0.59980(5) | 0.78049(16) |
b/nm | 1.08946(7) | 0.74515(6) | 1.3323(3) |
c/nm | 1.74538(12) | 2.2385(2) | 1.0684(2) |
α/(°) | 90 | 90 | 90 |
β/(°) | 90 | 100.782(5) | 94.03(3) |
γ/(°) | 90 | 90 | 90 |
Volume/nm3 | 2.2895(3) | 0.98281(14) | 1.1082(4) |
Z, Dc/(Mg·m-3) | 4, 1.355 | 2, 1.571 | 1, 1.490 |
F(000) | 928 | 484 | 516 |
θ range/(°) | 2.05—25.10 | 1.85—25.03 | 2.45—25.05 |
Goodness-of-fit on F2 | 1.051 | 1.065 | 1.080 |
R1, wR2[I>2σ(I)]* | R1=0.0736, wR2=0.1523 | R1=0.0431, wR2=0.1248 | R1=0.0319, wR2=0.0727 |
R1, wR2(all data)* | R1=0.0915, wR2=0.1598 | R1=0.0497, wR2=0.1308 | R1=0.0494, wR2=0.0809 |
Largest difference in peak and | 639 and -617 | 745 and -603 | 226 and -351 |
hole/(e·nm-3) |
Fig.1 Coordination environment of Ni(Ⅱ) in compound 1(A), coordination mode of ligand(B), stick view of 3D structure of compound 1 along the y-axis, showing the diamond windows in the xz plane(C) and topology of the four-fold interpenetration in compound 1(D) The hydrogen atoms are omitted for clarity.
Fig.2 Coordination environment of Ni(Ⅱ) in compound 2(A), coordination mode of ligand(B), view of the left- and right- handed helical chains(C), view of the 2D layer structure constructed by the 1D helical chain(D), view of the topological structure of the 2D layer(E) and view of the 3D supramolecular structure constructed by the 2D layer via hydrogen-bond interactions(F) The hydrogen atoms are omitted for clarity.
Fig.3 Coordination environment of Ni(Ⅱ) in compound 3(A), coordination mode of ligand(B), view of the left- and right-handed helical chains(C) and view of the 2D layer structure constructed by the 1D helical chain(D)
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