Crystallography Open Database

Information card for entry 7023167

Preview

Coordinates	7023167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Br N2 O4 Re
Calculated formula	C15 H10 Br N2 O4 Re
SMILES	Br[Re]1(C#[O])(C#[O])(C#[O])[n]2ccccc2C=[N]1c1ccc(cc1)O
Title of publication	The synthesis and pH-dependent behaviour of Re(CO)3 conjugates with diimine phenolic ligands.
Authors of publication	Chanawanno, Kullapa; Engle, James T.; Le, Kevin X.; Herrick, Richard S.; Ziegler, Christopher J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13679 - 13684
a	12.4869 ± 0.0015 Å
b	9.2091 ± 0.0011 Å
c	13.9549 ± 0.0016 Å
α	90°
β	100.146 ± 0.001°
γ	90°
Cell volume	1579.6 ± 0.3 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	0.0443
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.811
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
179936 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/31.	7023167.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7023167.cif
90454	2013-11-17	cif/ Adding structures of 7023165, 7023166, 7023167, 7023168, 7023169 via cif-deposit CGI script.	7023167.cif