Crystallography Open Database

Information card for entry 4335018

Preview

Coordinates	4335018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H51 Co N8 O9 P3 Tb
Calculated formula	C49 H51 Co N8 O9 P3 Tb
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Co]162345[P](OCC)(OCC)O[Tb]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	11.9919 ± 0.0016 Å
b	23.3779 ± 0.0015 Å
c	19.4366 ± 0.0012 Å
α	90°
β	107.531 ± 0.003°
γ	90°
Cell volume	5195.9 ± 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	0.0575
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4335018.cif
100922	2014-02-10	cif/ Adding structures of 4335018 via cif-deposit CGI script.	4335018.cif