Crystallography Open Database

Information card for entry 4318437

Preview

Coordinates	4318437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H28 B F24 N2 O4 Re
Calculated formula	C53 H28 B F24 N2 O4 Re
SMILES	[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])[O]=C(C)c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	New Synthetic Routes to Cationic Rhenium Tricarbonyl Bipyridine Complexes with Labile Ligands
Authors of publication	Eva Hevia; Julio Pérez; Víctor Riera; Daniel Miguel; Scott Kassel; Arnold Rheinghold
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4673 - 4679
a	17.181 ± 0.006 Å
b	15.957 ± 0.006 Å
c	20.129 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5519 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179264 (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 4/31/84.	4318437.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318437.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318437.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' ) &	4318437.cif
15151	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318437 via cif-deposit CGI script.	4318437.cif