Crystallography Open Database

Information card for entry 2238648

Preview

Coordinates	2238648.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tricarbonylchlorido(6',7'-dihydro-5'<i>H</i>-spiro[cyclopentane-1,6'-dipyrido[3,2-<i>d</i>:2',3'-<i>f</i>][1,3]diazepine]-κ^2^<i>N</i>^1^,<i>N</i>^11^)rhenium(I)
Formula	C18 H16 Cl N4 O3 Re
Calculated formula	C18 H16 Cl N4 O3 Re
SMILES	[Re]1(Cl)([n]2cccc3NC4(Nc5c([n]1ccc5)c23)CCCC4)(C#[O])(C#[O])C#[O]
Title of publication	Tricarbonylchlorido(6',7'-dihydro-5'<i>H</i>-spiro[cyclopentane-1,6'-dipyrido[3,2-<i>d</i>:2',3'-<i>f</i>][1,3]diazepine]-κ^2^<i>N</i>^1^,<i>N</i>^11^)rhenium(I)
Authors of publication	Clegg, Oliver R.; Harding, Lindsay P.; Miller, John W.; Rice, Craig R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m526
a	12.1162 ± 0.0005 Å
b	11.9638 ± 0.0005 Å
c	24.9181 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3612 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238648.cif
89597	2013-11-06	cif/ Adding structures of 2238648 via cif-deposit CGI script.	2238648.cif