Crystallography Open Database

Information card for entry 7218682

Preview

Coordinates	7218682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H35 Cl3 Co N7 O5
Calculated formula	C14 H35 Cl3 Co N7 O5
SMILES	[Co]12345[NH]6CC7(O)C[NH]2CC[NH]3CC(C[NH]1CC6)(C[NH]5CC[NH]4C7)N(=O)=O.[Cl-].[Cl-].[Cl-].O.O
Title of publication	Stereochemistry of cage amine complexes ‒ probing the ligand conformational flexibility with hydrogen bonds
Authors of publication	Ling, Irene; Sobolev, Alexandre N.; Hashim, Rauzah; Harrowfield, Jack M.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	48
Pages of publication	11058
a	8.9691 ± 0.0001 Å
b	15.3233 ± 0.0002 Å
c	16.3516 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2247.3 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218682.cif
128353	2014-12-06	cif/ Updating files of 7218680, 7218681, 7218682 Original log message: Adding full bibliography for 7218680--7218682.cif.	7218682.cif
126298	2014-11-06	cif/ Adding structures of 7218680, 7218681, 7218682 via cif-deposit CGI script.	7218682.cif