Crystallography Open Database

Information card for entry 4000102

Preview

Coordinates	4000102.cif

Structure parameters

Common name	Bis(dibenzoylmethanato)bis(2-methylpyridine)ca
Chemical name	Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)cadmium(II), cis form
Formula	C42 H36 Cd N2 O4
Calculated formula	C42 H36 Cd N2 O4
SMILES	Cc1cccc[n]1[Cd]12(OC(=CC(=[O]2)c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1C
Journal of publication	Chemistry of Materials
Year of publication	2001
a	13.953 ± 0.002 Å
b	15.902 ± 0.003 Å
c	16 ± 0.003 Å
α	90°
β	102.73 ± 0.01°
γ	90°
Cell volume	3462.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
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.	4000102.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000102.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.	4000102.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.	4000102.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.	4000102.cif
90	2008-02-04	Correcting syntax errors in 20 more CIF files.	4000102.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/'	4000102.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000102.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.	4000102.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)	4000102.cif