Crystallography Open Database

Information card for entry 4316125

Preview

Coordinates	4316125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 B F4 N4 O3 Re
Calculated formula	C20 H24 B F4 N4 O3 Re
SMILES	[Re]1([n]2cc(ccc2c2[n]1cc(cc2)C)C)([NH]=C(NC(C)C)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
Title of publication	Superbasic Amidine Monodentate Ligands in fac-[Re(CO)3(5,5'-Me2bipy)(Amidine)]BF4 Complexes: Dependence of Amidine Configuration on the Remote Nitrogen Substituents
Authors of publication	Theshini Perera; Frank R. Fronczek; Patricia A. Marzilli; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7035 - 7045
a	8.4609 ± 0.0005 Å
b	14.4443 ± 0.001 Å
c	19.4276 ± 0.0012 Å
α	90°
β	102.446 ± 0.004°
γ	90°
Cell volume	2318.5 ± 0.3 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	7
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	0.036
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179241 (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 4/31/61.	4316125.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316125.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316125.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' ) &	4316125.cif
9315	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316125 via cif-deposit CGI script.	4316125.cif