Crystallography Open Database

Information card for entry 1540386

Preview

Coordinates	1540386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PPL)CoNiCl
Formula	C21 H24 Cl Co N7 Ni
Calculated formula	C21 H24 Cl Co N7 Ni
SMILES	[Co]1234[Ni]56(Cl)[n]7c(N2CC[N]1(CCN3c1cccc[n]51)CCN4c1cccc[n]61)cccc7
Title of publication	Configuring Bonds between First-Row Transition Metals.
Authors of publication	Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.
Journal of publication	Accounts of chemical research
Year of publication	2015
Journal volume	48
Journal issue	11
Pages of publication	2885 - 2894
a	14.4978 ± 0.0013 Å
b	10.0084 ± 0.0009 Å
c	14.7758 ± 0.0014 Å
α	90°
β	100.944 ± 0.001°
γ	90°
Cell volume	2105 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540386.cif
170775	2015-12-06	cif/ Updating files of 1540381, 1540382, 1540383, 1540384, 1540385, 1540386 Original log message: Adding full bibliography for 1540381--1540386.cif.	1540386.cif
169676	2015-10-23	cif/ Adding structures of 1540382, 1540383, 1540384, 1540385, 1540386 via cif-deposit CGI script.	1540386.cif