Crystallography Open Database

Information card for entry 7206332

7206331 << 7206332 >> 7206333

Preview

Coordinates	7206332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H90 Mn Mo12 N12 O70 P8
Calculated formula	C16 H90 Mn Mo12 N12 O70 P8
SMILES	C([NH3+])C[NH2+]CC[NH3+].C(C[NH3+])[NH2+]CC[NH3+].[O]12[Mo]3456([OH][Mo]789(OP(=O)(O3)O)([O]5P3(=O)[O]5[Mo]%10%11%12%13([O]([Mn]%14%151([O]1[Mo]%16%17%18%19([OH][Mo]%20%21%22([O]%16P%16(=O)[O]%23[Mo]%24%25%26([O]%14[Mo]%14%27%25(O%24)([OH][Mo]1%17(O%18)(=O)([O]%16%14)OP(=O)(O%27)O)=O)([OH][Mo]%20%23(OP(=O)(O%26)O)([O]%15%21)(O%22)=O)=O)(=O)OP(=O)(O%19)=O)=O)[O]8[Mo]75([OH]%10)(=O)(OP(=O)(O%13)=O)O9)[Mo]15%11([OH][Mo]26(O4)([O]31)(=O)OP(=O)(O5)O)(O%12)=O)=O)=O)=O.O.O.O.O.C(C[NH2+]CC[NH3+])[NH3+].C(C[NH3+])[NH2+]CC[NH3+].O.O.O.O
Title of publication	Effects of organoamine template and transition metal coordination mode on the self-assembly of reduced polyoxomolybdenum phosphate
Authors of publication	Yan, Dawei; Fu, Jie; Zheng, Lei; Zhang, Zhibin; Xu, Yan; Zhu, Xiaolei; Zhu, Dunru
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	5133
a	13.2131 ± 0.0008 Å
b	22.1308 ± 0.0013 Å
c	13.6152 ± 0.0008 Å
α	90°
β	103.464 ± 0.001°
γ	90°
Cell volume	3871.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206332.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206332.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206332.cif
23604	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206330, 7206331, 7206332, 7206333 via cif-deposit CGI script.	7206332.cif