Crystallography Open Database

Information card for entry 7007209

Preview

Coordinates	7007209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H58 Na2 Ni O6 P2 Se6
Calculated formula	C36 H58 Na2 Ni O6 P2 Se6
SMILES	c1(ccccc1)P1([Se][Ni]2([Se]P(=[Se])([Se]2)c2ccccc2)[Se]1)=[Se].C1[O](CCC1)[Na+][O]1CCCC1.O1CCCC1.[Na+]([O]1CCCC1)[O]1CCCC1.C1CCCO1
Title of publication	Polymeric arrangements of P-Se anions and a first insight into their reactivity.
Authors of publication	Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	24
Pages of publication	2979 - 2983
a	15.44 ± 0.006 Å
b	10.313 ± 0.003 Å
c	16.676 ± 0.006 Å
α	90°
β	116.31 ± 0.04°
γ	90°
Cell volume	2380.3 ± 1.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
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	0.0973
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179776 (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 7/00/72.	7007209.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007209.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007209.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007209.cif