Crystallography Open Database

Information card for entry 2015341

2015340 << 2015341 >> 2015342

Preview

Coordinates	2015341.cif
Original IUCr paper	HTML

Structure parameters

Common name	[CaZn(C~3~H~2~O~4~)~2~(H~2~O)~4~]
Chemical name	Poly[tetraaquadi-μ~3~-malonato-calcium(II)zinc(II)]
Formula	C6 H12 Ca O12 Zn
Calculated formula	C6 H12 Ca O12 Zn
SMILES	C1(CC(=O)O[Zn]2([OH2])(O1)(OC(=O)CC(=O)O2)[OH2])=O.[Ca+2].O.O
Title of publication	Poly[tetraaquadi-μ~3~-malonato-calcium(II)zinc(II)]
Authors of publication	Xu-Cheng Fu; Ming-Tian Li; Xiao-Yan Wang; Cheng-Gang Wang; Xiao-Tao Deng
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	6
Pages of publication	m258 - m260
a	13.9736 ± 0.0017 Å
b	7.5445 ± 0.0009 Å
c	13.1729 ± 0.0015 Å
α	90°
β	119.788 ± 0.002°
γ	90°
Cell volume	1205.2 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.0238
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2015341.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2015341.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2015341.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2015341.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2015341.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2015341.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.	2015341.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	2015341.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.	2015341.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2015341.cif
179	2008-02-29	Adding CIF files from today's Acta-Cryst-C-2006-04_12/ deposition.	2015341.cif