Crystallography Open Database

Information card for entry 4316737

Preview

Coordinates	4316737.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Re(dmb)(CO)3Cl
Formula	C16 H13 Cl4 N2 O3 Re
Calculated formula	C16 H13 Cl4 N2 O3 Re
SMILES	c1cc(cc2c3cc(cc[n]3[Re](C#[O])(C#[O])(C#[O])([n]12)Cl)C)C.C(Cl)(Cl)Cl
Title of publication	Re(bipy-tBu)(CO)3Cl-improved Catalytic Activity for Reduction of Carbon Dioxide: IR-Spectroelectrochemical and Mechanistic Studies
Authors of publication	Jonathan M. Smieja; Clifford P. Kubiak
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9283 - 9289
a	6.446 ± 0.0015 Å
b	14.022 ± 0.003 Å
c	21.399 ± 0.005 Å
α	90°
β	93.886 ± 0.003°
γ	90°
Cell volume	1929.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179247 (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 4/31/67.	4316737.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316737.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316737.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' ) &	4316737.cif
10243	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316737 via cif-deposit CGI script.	4316737.cif