Crystallography Open Database

Information card for entry 7205682

7205681 << 7205682 >> 7205683

Preview

Coordinates	7205682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H74 Mo10 N16 Na2 O50 P4
Calculated formula	C56 H56 Mo10 N16 Na2 O50 P4
SMILES	[Na]1234([O]=[Mo]567(O[Mo]89%10([O]7P7(=O)[O]%11[Mo]%12(O5)(O[Mo]5%11(O[Mo]([O]5P(=O)([O]16%12)[O]9[Na]15([O]=8)([O]=[Mo]689(O[Mo]%11%12([O]9P9(=O)[O]%13[Mo]%14(O6)(O[Mo]6%13(O[Mo]([O]6P(=O)([O]18%14)[O]4%11)(O9)(O%12)(=O)=O)(=O)=O)(=O)=[O]5)(=[O]3)=O)=O)[OH2])(O7)(O%10)(=O)=O)(=O)=O)(=O)=[O]2)=O)=O)[OH2].n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.O.n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.O
Title of publication	Controllable self-assembly of four new metal–organic frameworks based on different phosphomolybdate clusters by altering the molar ratio of H3PO4 and Na2MoO4
Authors of publication	Meng, Jing-Xin; Lu, Ying; Li, Yang-Guang; Fu, Hai; Wang, En-Bo
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	2479
a	11.467 ± 0.002 Å
b	12.372 ± 0.003 Å
c	16.851 ± 0.003 Å
α	70.23 ± 0.03°
β	81.19 ± 0.03°
γ	88.27 ± 0.03°
Cell volume	2222.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
291143 (current)	2024-04-09	cif/7: Fixing Z values and formulae	7205682.cif
180387	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 7/20/56.	7205682.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205682.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205682.cif
20988	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205681, 7205682, 7205683, 7205684 via cif-deposit CGI script.	7205682.cif