Crystallography Open Database

Information card for entry 7216197

Preview

Coordinates	7216197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 Cl3 Hg2 N8 O2
Calculated formula	C54 H76 Cl3 Hg2 N8 O2
SMILES	c1(ccccc1)C[NH]1CCN2CC[NH](Cc3ccccc3)[Hg]1([NH](CC2)Cc1ccccc1)Cl.O.[Cl-].c1(ccccc1)C[NH]1CCN2CC[NH](Cc3ccccc3)[Hg]1([NH](CC2)Cc1ccccc1)Cl.O
Title of publication	A two-dimensional polydodecameric water‒chloride cluster enfolding (Hg‒Cl‒Hg)+concealed cascade cryptate
Authors of publication	Pati, Anita; Athilakshmi, Jeyaraman; Ramkumar, Venkatachalam; Chand, Dillip Kumar
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	30
Pages of publication	6827
a	16.052 ± 0.009 Å
b	21.298 ± 0.012 Å
c	8.932 ± 0.005 Å
α	90°
β	99.1 ± 0.02°
γ	90°
Cell volume	3015 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1549
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2432
Weighted residual factors for all reflections included in the refinement	0.3047
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180492 (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 7/21/61.	7216197.cif
121576	2014-08-08	cif/ Updating files of 7216196, 7216197 Original log message: Adding full bibliography for 7216196--7216197.cif.	7216197.cif
114941	2014-05-31	cif/ Adding structures of 7216196, 7216197 via cif-deposit CGI script.	7216197.cif