Crystallography Open Database

Information card for entry 4315634

Preview

Coordinates	4315634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H38 Cr I2 P4
Calculated formula	C18 H38 Cr I2 P4
SMILES	I[Cr]12(I)([P](CC[P]2(C)C)(C)C)[P](CC[P]1(C)C)(C)C.c1ccccc1
Title of publication	Enhancing the Magnetic Anisotropy of Cyano-Ligated Chromium(II) and Chromium(III) Complexes via Heavy Halide Ligand Effects
Authors of publication	Hemamala I. Karunadasa; Kristine D. Arquero; Louise A. Berben; Jeffrey R. Long
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	4738 - 4740
a	8.3955 ± 0.0012 Å
b	12.5426 ± 0.0018 Å
c	12.6346 ± 0.0018 Å
α	90°
β	94.806 ± 0.002°
γ	90°
Cell volume	1325.8 ± 0.3 Å³
Cell temperature	161 ± 2 K
Ambient diffraction temperature	161 ± 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	0.0613
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
179236 (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 4/31/56.	4315634.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315634.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315634.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' ) &	4315634.cif
8790	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315634 via cif-deposit CGI script.	4315634.cif