Crystallography Open Database

Information card for entry 7200405

7200404 << 7200405 >> 7200406

Preview

Coordinates	7200405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H46 Cl2 Fe N10 P
Calculated formula	C68 H46 Cl2 Fe N9 P2
SMILES	N1=c2c3c(c4=Nc5[n]6[Fe]7([n]8c(=Nc9c%10ccccc%10c(n79)N=c6c6ccccc56)c5c(c18)cccc5)(n24)(Cl)Cl)cccc3.P(c1ccccc1)(c1ccccc1)(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
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	10.501 ± 0.006 Å
b	12.232 ± 0.006 Å
c	12.938 ± 0.006 Å
α	85.71 ± 0.03°
β	68.16 ± 0.04°
γ	66.19 ± 0.04°
Cell volume	1405.7 ± 1.4 Å³
Cell temperature	273.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	7200405.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200405.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200405.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200405.cif