Crystallography Open Database

Information card for entry 7200857

7200856 << 7200857 >> 7200858

Preview

Coordinates	7200857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H54 F2 N6 Na2 O16
Calculated formula	C34 H34 F2 N6 Na2 O15.5
SMILES	N1(C2CC2)c2c(C3=[O]4[Na]5(OC(C3=C1)=O)([O](C(=O)C1=CN(C3CC3)c3c(C1=[O]5)cc(c(N1CCNCC1)c3)F)[Na]4([OH2])([OH2])[OH2])[OH2])cc(c(N1CCNCC1)c2)F.O.O.O.O.O.O
Title of publication	Crystal structures with a challenge: high-pressure crystallisation of ciprofloxacin sodium salts and their recovery to ambient pressure
Authors of publication	Fabbiani, Francesca P. A.; Dittrich, Birger; Florence, Alastair J.; Gelbrich, Thomas; Hursthouse, Michael B.; Kuhs, Werner F.; Shankland, Norman; Sowa, Heidrun
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1396
a	11.065 ± 0.01 Å
b	13.155 ± 0.012 Å
c	13.879 ± 0.012 Å
α	90.983 ± 0.014°
β	98.941 ± 0.014°
γ	93.181 ± 0.014°
Cell volume	1992 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1919
Residual factor for significantly intense reflections	0.1206
Weighted residual factors for all reflections	0.3717
Weighted residual factors for significantly intense reflections	0.3214
Weighted residual factors for all reflections included in the refinement	0.3717
Goodness-of-fit parameter for all reflections included in the refinement	0.9484
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180339 (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 7/20/08.	7200857.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200857.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200857.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7200857.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200857.cif