Crystallography Open Database

Information card for entry 7002857

Preview

Coordinates	7002857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H12 Cl3 Dy N12
Calculated formula	C32 H12 Cl3 Dy N12
Title of publication	Spontaneous chiral resolution, nonlinear optical and luminescence of eight-coordinate lanthanide(III) complexes
Authors of publication	Chen, Hui-Fen; Guo, Guo-Cong; Wang, Ming-Sheng; Xu, Gang; Zou, Wen-Qiang; Guo, Sheng-Ping; Wu, Mei-Feng; Huang, Jin-Shun
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	46
Pages of publication	10166 - 10168
a	10.92 ± 0.002 Å
b	8.1845 ± 0.0016 Å
c	18.107 ± 0.004 Å
α	90°
β	106.74 ± 0.03°
γ	90°
Cell volume	1549.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	7002857.cif
179732	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28.	7002857.cif
171654	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8.	7002857.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7002857.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002857.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002857.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' ) &	7002857.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.	7002857.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002857.cif