Crystallography Open Database

Information card for entry 4311884

Preview

Coordinates	4311884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Cu2.5 N11 O21
Calculated formula	C48 H59 Cu2.5 N11 O21
Title of publication	Structure of a Discrete Hexadecameric Water Cluster in a Metal-Organic Framework Structure
Authors of publication	Sujit K. Ghosh; Parimal K. Bharadwaj
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6887 - 6889
a	12.638 ± 0.0006 Å
b	16.7017 ± 0.0008 Å
c	26.4479 ± 0.0013 Å
α	90°
β	94.008 ± 0.001°
γ	90°
Cell volume	5568.9 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0408
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311884.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311884.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311884.cif
11788	2011-02-22	cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script.	4311884.cif
3386	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311884 via cif-deposit CGI script.	4311884.cif