Crystallography Open Database

Information card for entry 4502008

4502007 << 4502008 >> 4502009

Preview

Coordinates	4502008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H437 Cu20 Mo48 N84 Na O266 P6 V36
Calculated formula	C168 H372 Cu20 Mo48 N84 Na O266 P6 V36
SMILES	C1[C@@H]([NH2][Cu]2([NH2]1)[NH2]C[C@H]([NH2]2)C)C.[NH2]1[Cu]2([NH2][C@@H](C1)C)([NH2][C@H](C[NH2]2)C)[OH2].[O](=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O1)O[Mo]1%11%12(=O)O[V]%13(O[Mo]%14%158(=O)[O]%10P8%10[O]%16%17[V]%18%19(=O)(O%15)O[Mo]%15%20%17(=O)[O]%17[V]%21(=O)([O]1[Mo](=O)(O5)(O[V](=O)(O3)(O[Mo](=O)([O]26)([O]7%14)(O%18)[O]4%10)O%20)([O]%15%21)[O]%128)[O]%11[Mo]%16%17(=O)(O%13)O%19)(O9)=O)[Cu]12([NH2]C[C@@H](C)[NH2]1)[NH2]C[C@H](C)[NH2]2.c1cccc2c3cccc[n]3[Cu]34([n]12)([n]1ccccc1c1cccc[n]31)[n]1ccccc1c1cccc[n]41.[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C1[C@@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@H]([NH2]2)C.C1[C@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@H]([NH2]2)C.C1[C@@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@@H]([NH2]2)C.C1[C@@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@@H]([NH2]2)C.C1[C@@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@@H]([NH2]2)C.[NH2]1C[C@@H](C)[NH2][Cu]21([NH2][C@H](C[NH2]2)C)[OH2].[NH2]1C[C@@H](C)[NH2][Cu]21([NH2][C@H](C[NH2]2)C)[OH2].[NH2]1C[C@H](C)[NH2][Cu]21([NH2][C@@H](C[NH2]2)C)[OH2].[NH2]1C[C@H](C)[NH2][Cu]21([NH2][C@@H](C[NH2]2)C)[OH2].[NH2]1C[C@H](C)[NH2][Cu]21([NH2][C@@H](C[NH2]2)C)[OH2].c1cccc2c3cccc[n]3[Cu]34([n]12)([n]1ccccc1c1cccc[n]41)[n]1ccccc1c1cccc[n]31.O.O
Title of publication	A Novel Ring-Shaped Phosphovanadomolybdate Built by Bicapped Pseudo-Keggin Clusters and Copper(II) Complexes
Authors of publication	Niu, Jingyang; Chen, Guo; Zhao, Junwei; Yu, Chunfa; Ma, Pengtao; Wang, Jingping
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	11
Pages of publication	4689
a	33.472 ± 0.002 Å
b	33.472 Å
c	12.6911 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	12313.8 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179551 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/20.	4502008.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502008.cif
36202	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502008 via cif-deposit CGI script.	4502008.cif