Crystallography Open Database

Information card for entry 5000323

Preview

Coordinates	5000323.cif

Structure parameters

Formula	C31 H29 Cl6 Fe3 N4 O4
Calculated formula	C31 H29 Cl6 Fe3 N4 O4
a	14.099 ± 0.007 Å
b	18.51 ± 0.008 Å
c	7.108 ± 0.003 Å
α	96.77 ± 0.03°
β	99.45 ± 0.03°
γ	81.16 ± 0.02°
Cell volume	1800 ± 1.4 Å³
Cell temperature	101 K
Ambient diffraction temperature	101 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 significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0431
Goodness-of-fit parameter for all reflections included in the refinement	1.4145
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000323.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000323.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	5000323.cif
181	2008-02-29	22 files corrected.	5000323.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	5000323.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000323.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	5000323.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	5000323.cif