Crystallography Open Database

Information card for entry 7009902

Preview

Coordinates	7009902.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Re2Br3(CO)6+Ru2Br3(C12H18)2
Formula	C30 H36 Br6 O6 Re2 Ru2
Calculated formula	C30 H36 Br6 O6 Re2 Ru2
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[Br][Re]([Br]1)([Br]2)(C#[O])(C#[O])C#[O].[c]12(CC)[cH]3[c]4(CC)[cH]5[c]6(CC)[cH]1[Ru]1723456[Br][Ru]23456([Br]1)([Br]7)[c]1(CC)[cH]2[c]3(CC)[cH]4[c]5([cH]61)CC
Title of publication	Heterometallic bromo-bridged complexes with a Re(CO)3 fragment
Authors of publication	da Silva, Ana C.; Piotrowski, Holger; Mayer, Peter; Polborn, Kurt; Severin, Kay
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	17
Pages of publication	2960
a	15.334 ± 0.0011 Å
b	15.1881 ± 0.0009 Å
c	17.0439 ± 0.001 Å
α	90°
β	91.68 ± 0.008°
γ	90°
Cell volume	3967.7 ± 0.4 Å³
Cell temperature	200 ± 3 K
Ambient diffraction temperature	200 ± 3 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	0.0468
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
179803 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/99.	7009902.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7009902.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009902.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009902.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009902.cif