Crystallography Open Database

Information card for entry 2238649

Preview

Coordinates	2238649.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tricarbonylchlorido(6',7'-dihydro-5'<i>H</i>-spiro[cyclohexane-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	C19 H18 Cl N4 O3 Re
Calculated formula	C19 H18 Cl N4 O3 Re
SMILES	[Re]1(Cl)([n]2c3c(NC4(Nc5c3[n]1ccc5)CCCCC4)ccc2)(C#[O])(C#[O])C#[O]
Title of publication	Tricarbonylchlorido(6',7'-dihydro-5'<i>H</i>-spiro[cyclohexane-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	m527
a	12.6794 ± 0.0006 Å
b	11.904 ± 0.0006 Å
c	12.7732 ± 0.0006 Å
α	90°
β	97.066 ± 0.001°
γ	90°
Cell volume	1913.29 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0408
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	2238649.cif
89598	2013-11-06	cif/ Adding structures of 2238649 via cif-deposit CGI script.	2238649.cif