Crystallography Open Database

Information card for entry 4316946

Preview

Coordinates	4316946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H32 Br3 Co N6 O
Calculated formula	C12 H30 Br3 Co N6 O
Title of publication	Facially Coordinating Triamine Ligands with a Cyclic Backbone: Some Structure-Stability Correlations
Authors of publication	Christian Neis; David Petry; Alexandre Demangeon; Bernd Morgenstern; Dirk Kuppert; Jochen Huppert; Stefan Stucky; Kaspar Hegetschweiler
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10092 - 10107
a	14.707 ± 0.003 Å
b	7.2965 ± 0.0015 Å
c	18.477 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1982.8 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179249 (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 4/31/69.	4316946.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316946.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316946.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' ) &	4316946.cif
10458	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316946 via cif-deposit CGI script.	4316946.cif