Crystallography Open Database

Information card for entry 4335020

Preview

Coordinates	4335020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H51 Co Gd N8 O9 P3
Calculated formula	C49 H51 Co Gd N8 O9 P3
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Co]162345[P](OCC)(OCC)O[Gd]234(n5c7=Nc8c9c(c(=Nc%10c%11c(c(N=c%12c%13c(c(N=c5c5c7cccc5)[n]2%12)cccc%13)n3%10)cccc%11)[n]48)cccc9)(O[P]1(OCC)OCC)O[P]6(OCC)OCC
Title of publication	Syntheses, Structures, and Magnetic Properties of seven-coordinate Lanthanide Porphyrinate or Phthalocyaninate Complexes with Kläui's Tripodal Ligand
Authors of publication	Feng Gao; Min-Xia Yao; Yu-Yang Li; Yi-Zhi Li; You Song; Jing-Lin Zuo
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6407 - 6416
a	12.0228 ± 0.0014 Å
b	23.3928 ± 0.0017 Å
c	19.5605 ± 0.0015 Å
α	90°
β	107.365 ± 0.003°
γ	90°
Cell volume	5250.6 ± 0.8 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179453 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335020.cif
100924	2014-02-10	cif/ Adding structures of 4335020 via cif-deposit CGI script.	4335020.cif