Crystallography Open Database

Information card for entry 7200403

7200402 << 7200403 >> 7200404

Preview

Coordinates	7200403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H52 Cl4 Fe2 N16 P
Calculated formula	C88 H52 Cl4 Fe2 N16 P
SMILES	c12=Nc3n4[Fe]56([n]2c(c2c1cccc2)N=c1c2ccccc2c(=Nc2c7ccccc7c(=Nc4c4ccccc34)[n]62)n51)(Cl)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12=Nc3c4ccccc4c4=Nc5n6c(N=c7c8ccccc8c8[n]7[Fe]6(n1c(=N8)c1ccccc21)([n]34)(Cl)Cl)c1c5cccc1
Title of publication	Variable magnetotransport properties in the TPP[Fe(Pc)L2]2 system (TPP = tetraphenylphosphonium, Pc = phthalocyaninato, L = CN, Cl, and Br)
Authors of publication	Yu, Derrick Ethelbhert C.; Matsuda, Masaki; Tajima, Hiroyuki; Kikuchi, Akira; Taketsugu, Tetsuya; Hanasaki, Noriaki; Naito, Toshio; Inabe, Tamotsu
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	6
Pages of publication	718
a	21.49 ± 0.02 Å
b	21.49 ± 0.02 Å
c	7.472 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	3451 ± 6 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7200403.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200403.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200403.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200403.cif