Crystallography Open Database

Information card for entry 4314209

Preview

Coordinates	4314209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H18 Ca Cl2 O8
Calculated formula	C4 H18 Ca Cl2 O8
SMILES	[Ca]1([OH2])([OH2])([OH2])([OH2])[OH][C@@H](C[OH]1)[C@@H](C[OH]1)[OH][Ca]12([OH2])([OH2])([OH2])([OH2])[OH][C@@H](C[OH]2)[C@@H](CO)O.[Cl-].[Cl-].[Cl-].[Cl-]
Title of publication	Interactions between Metal Ions and Carbohydrates. Coordination Behavior of Neutral Erythritol to Ca(II) and Lanthanide Ions
Authors of publication	Limin Yang; Yunlan Su; Yizhuang Xu; Zheming Wang; Zonghui Guo; Shifu Weng; Chunhua Yan; Shiwei Zhang; Jinguang Wu
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5844 - 5856
a	12.8561 ± 0.0005 Å
b	10.6094 ± 0.0005 Å
c	9.1925 ± 0.0004 Å
α	90°
β	92.93 ± 0.003°
γ	90°
Cell volume	1252.18 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0571
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179214 (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 4/31/42.	4314209.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314209.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314209.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' ) &	4314209.cif
7281	2011-01-14	../uploads/cif-deposit/cod/cif Adding structures of 4314209 via cif-deposit CGI script.	4314209.cif