Crystallography Open Database

Information card for entry 4504664

Preview

Coordinates	4504664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H74 Cl4 Cu4 N8 O22
Calculated formula	C54 H74 Cl4 Cu4 N8 O22
Title of publication	Hydrogen-Bonded Assembly of Water and Chloride in a 3D Supramolecular Host
Authors of publication	Ghosh, Ananta Kumar; Ghoshal, Debajyoti; Ribas, Joan; Mostafa, Golam; Chaudhuri, Nirmalendu Ray
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	36
a	25.2307 ± 0.0019 Å
b	17.8084 ± 0.0013 Å
c	7.5488 ± 0.0005 Å
α	90°
β	97.929 ± 0.002°
γ	90°
Cell volume	3359.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
179581 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/46.	4504664.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504664.cif
47468	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504664 via cif-deposit CGI script.	4504664.cif