Crystallography Open Database

Information card for entry 7200300

7200299 << 7200300 >> 7200301

Preview

Coordinates	7200300.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu4 (C10H8N2)6 (C24H12S8O16) 8.62H2O
Formula	C84 H73.24 Cu4 N12 O32.62 S8
Calculated formula	C84 H72 Cu4 N12 O32.62 S8
Title of publication	Five supramolecular compounds of water-soluble sulfonylcalix[4]arenetetrasulfonate showing two calixarene conformations
Authors of publication	Bi, Y. F.; Liao, W. P.; Wang, X. F.; Li, Y. L.; Su, Z. M.; Liu, Y. B.; Zhang, H. J.; Li, D. Q.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	597
a	12.5614 ± 0.0011 Å
b	27.357 ± 0.002 Å
c	17.1673 ± 0.0011 Å
α	90°
β	129.566 ± 0.004°
γ	90°
Cell volume	4547.8 ± 0.7 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 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	0.0586
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
180334 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03.	7200300.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200300.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200300.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200300.cif