Crystallography Open Database

Information card for entry 4311281

Preview

Coordinates	4311281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H102 Cl12 Fe6 N6 O18
Calculated formula	C50 H100 Cl12 Fe6 N6 O18
Title of publication	Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks,
Authors of publication	Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4372 - 4382
a	12.42 ± 0.003 Å
b	16.726 ± 0.003 Å
c	18.384 ± 0.004 Å
α	89.95 ± 0.03°
β	82.56 ± 0.03°
γ	89.73 ± 0.03°
Cell volume	3786.8 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1264
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for all reflections	0.1803
Weighted residual factors for significantly intense reflections	0.1326
Goodness-of-fit parameter for all reflections	0.929
Goodness-of-fit parameter for significantly intense reflections	1.153
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
179151 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12.	4311281.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4311281.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311281.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311281.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4311281.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.	4311281.cif
2776	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311281 via cif-deposit CGI script.	4311281.cif