Crystallography Open Database

Information card for entry 4348018

Preview

Coordinates	4348018.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Co(tdmmb)(CN)2]2H2O
Formula	C25 H25 Co N9 O2
Calculated formula	C25 H25 Co N9 O2
SMILES	[Co]1234([n]5c6cccc5C(=[N]4N(c4[n]3c3c5[n]2c(N([N]1=C6C)C)ccc5ccc3cc4)C)C)(C#N)C#N.O.O
Title of publication	Probing the Effect of Axial Ligands on Easy-Plane Anisotropy of Pentagonal-Bipyramidal Cobalt(II) Single-Ion Magnets.
Authors of publication	Shao, Dong; Zhang, Shao-Liang; Shi, Le; Zhang, Yi-Quan; Wang, Xin-Yi
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	10859 - 10869
a	8.709 ± 0.0004 Å
b	15.0672 ± 0.0006 Å
c	18.6382 ± 0.0007 Å
α	90°
β	104.019 ± 0.002°
γ	90°
Cell volume	2372.86 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0392
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
232647 (current)	2019-11-23	cif/ Adding structures of 4348018, 4348019, 4348020 via cif-deposit CGI script.	4348018.cif