Crystallography Open Database

Information card for entry 2311494

Preview

Coordinates	2311494.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole-κ<i>N</i>^2^){2,2'-[<i>N</i>-(phenylphosphorylmethyl-κ<i>O</i>)azanediyl]diacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}cobalt(II)‒1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole (1/1)
Formula	C29 H27 Co N10 O6 P
Calculated formula	C29 H27 Co N10 O6 P
SMILES	[Co]123(OC(=O)C[N]3(CP(=O)(O2)c2ccccc2)CC(O1)=[O])([n]1nc2ccccc2[nH]1)[n]1n[nH]c2ccccc12.n1n[nH]c2ccccc12
Title of publication	Synthesis and crystal structure of bis-(1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole-κ<i>N</i><sup>2</sup>){2,2'-[<i>N</i>-(phenyl-phospho-r-yl-methyl-κ<i>O</i>)aza-nedi-yl]di-acetato-κ<sup>3</sup><i>O</i>,<i>N</i>,<i>O</i>'}cobalt(II)-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole (1/1).
Authors of publication	Du, Chao-Jun; Zhao, Xiao-Na
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1704 - 1707
a	7.5701 ± 0.0003 Å
b	14.1261 ± 0.0004 Å
c	14.9018 ± 0.0005 Å
α	97.351 ± 0.003°
β	102.335 ± 0.003°
γ	91.206 ± 0.003°
Cell volume	1542.03 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 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 all reflections	0.0519
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
245929 (current)	2019-12-25	cif/ Adding structures of 2311494 via cif-deposit CGI script.	2311494.cif