Crystallography Open Database

Information card for entry 2019213

2019212 << 2019213 >> 2019214

Preview

Coordinates	2019213.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
Formula	C54 H36 Fe N14 O5
Calculated formula	C54 H36 Fe N14 O5
Title of publication	Multiple anion···π interactions in tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
Authors of publication	Setifi, Zouaoui; Domasevitch, Konstantin V.; Setifi, Fatima; Mach, Pavel; Ng, Seik Weng; Petříček, Vaclav; Dušek, Michal
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1351 - 1356
a	9.8498 ± 0.0002 Å
b	12.9871 ± 0.0003 Å
c	18.8001 ± 0.0004 Å
α	83.7705 ± 0.0018°
β	89.3525 ± 0.0018°
γ	85.699 ± 0.0017°
Cell volume	2383.97 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176760 (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 2/01.	2019213.cif
91114	2013-12-09	cif/ Adding structures of 2019213 via cif-deposit CGI script.	2019213.cif