Crystallography Open Database

Information card for entry 2206566

2206565 << 2206566 >> 2206567

Preview

Coordinates	2206566.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-aqua-bis[{N-[(2-dimethylamino-κN)ethyl]-N,N',N'-trimethylethane- 1,2-diamine-κ^2^N,N'}sodium(I)] diiodide
Formula	C18 H50 I2 N6 Na2 O2
Calculated formula	C18 H50 I2 N6 Na2 O2
SMILES	C(C[N]1(CC[N]2(C)C)C)[N](C)(C)[Na]123[OH2][Na]12([OH2]3)[N](C)(C)CC[N]1(CC[N]2(C)C)C.[I-].[I-]
Title of publication	Di-μ-aqua-bis[{<i>N</i>- [(2-dimethylamino-κ<i>N</i>)ethyl]-<i>N</i>,<i>N</i>',<i>N</i>'-trimethylethane- 1,2-diamine-κ^2^<i>N</i>,<i>N</i>'}sodium(I)] diiodide
Authors of publication	Jeanneau, Erwann; Mishra, Shashank; Hubert-Pfalzgraf, Liliane G.
Journal of publication	Acta Crystallographica, Section E
Year of publication	2005
Journal volume	61
Journal issue	8
Pages of publication	o1528 - o1530
a	13.7534 ± 0.0006 Å
b	17.1348 ± 0.0008 Å
c	7.6723 ± 0.0003 Å
α	90°
β	120.997 ± 0.002°
γ	90°
Cell volume	1549.87 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.099
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.872
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
176774 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2206566.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2206566.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2206566.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2206566.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2206566.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2206566.cif