Crystallography Open Database

Information card for entry 4302886

Preview

Coordinates	4302886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H162 Fe8 N12 Na2 O100 P24
Calculated formula	C36 H96 Fe8 N12 Na2 O99.98 P24
SMILES	[Fe]12345[O]6[Na]789%10[O]%11[Fe]%12%13(OP6(C(P(=O)(O)O1)N(C)C)=O)(OP(C(P1%11=[O][Fe]6%11%14(OP%15(C(P(O[Fe]%16%17%18([O]=P%19(C(P(O[Fe]%20([O]=P%21%22C(P(O[Fe](O1)(OP(C(P(=O)(O)O3)N(C)C)([O]27)=O)([O]8%22)([OH2])[O]=P1(C(P(O%14)(=O)O)N(C)C)[O]%11[Na]237([O]8[Fe]%11%14(OP(C(P8(O[Fe]8(O%21)([O]2P(C(P(O8)(=O)O)N(C)C)(=[O]%20)O%16)([OH2])O1)=O)N(C)C)(=O)O)([O]3P(C(P(=O)(O)O%11)N(C)C)(O%17)=O)[O]7P(C(P(=O)(O)O%14)N(C)C)(O6)=O)[O]%15%18)(=O)O)N(C)C)(OP(C(P(=O)(O)O5)N(C)C)([O]49)=O)([O]%10%19)[OH2])(=O)O)N(C)C)O%12)[OH2])(=O)O)N(C)C)=[O]%13)[OH2])N(C)C)(=O)O)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Octanuclear Aluminum(III) and Iron(III) Phosphonate Cages Encapsulating Two NaI Ions
Authors of publication	Zi-Yi Du; Yu-Hui Sun; Qing-Yan Liu; Yong-Rong Xie; He-Rui Wen
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7015 - 7017
a	24.453 ± 0.002 Å
b	24.453 ± 0.002 Å
c	24.453 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	14622 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179066 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/28.	4302886.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302886.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302886.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302886.cif