Crystallography Open Database

Information card for entry 4000221

Preview

Coordinates	4000221.cif

Structure parameters

Formula	C60 H68 Cl4 Fe2 N16 O20
Calculated formula	C60 H68 Cl4 Fe2 N16 O20
Title of publication	Spin Crossover Iron(II) Coordination Polymer With Zigzag Chain Structure
Authors of publication	Galina S. Matouzenko; Nicolas Brfuel; Monique Perrin; Azzedine Bousseksou; Serguei A. Borshch
Journal of publication	Chemistry of Materials
Year of publication	2003
a	23.625 ± 0.005 Å
b	11.892 ± 0.002 Å
c	16.51 ± 0.003 Å
α	90°
β	130.09 ± 0.03°
γ	90°
Cell volume	3548.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000221.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000221.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.	4000221.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4000221.cif
121	2008-02-17	14 files corrected. File 4000094.cif needs to be splitted into two. Email Salius about this	4000221.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	4000221.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/'	4000221.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000221.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.	4000221.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)	4000221.cif