Crystallography Open Database

Information card for entry 4061811

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Coordinates	4061811.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[bis(2,6-dimethoxyphenylcalcium)]3.[calciumoxide].[benzen
Formula	C72 H78 Ca4 O13
Calculated formula	C72 H78 Ca4 O13
SMILES	[Ca]O[Ca].[Ca+2].[Ca+2].O(c1[c-]c(OC)ccc1)C.O(c1[c-]c(OC)ccc1)C.O(c1[c-]c(OC)ccc1)C.O(c1[c-]c(OC)ccc1)C.O(c1[c-]c(OC)ccc1)C.O(c1[c-]c(OC)ccc1)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Journal of publication	Organometallics
Year of publication	2005
a	16.168 ± 0.003 Å
b	10.617 ± 0.002 Å
c	21.241 ± 0.004 Å
α	90°
β	111.6 ± 0.03°
γ	90°
Cell volume	3390 ± 1.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178515 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/18.	4061811.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4061811.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4061811.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.	4061811.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.	4061811.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.	4061811.cif
121	2008-02-17	14 files corrected. File 4000094.cif needs to be splitted into two. Email Salius about this	4061811.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/'	4061811.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4061811.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.	4061811.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)	4061811.cif