Crystallography Open Database

Information card for entry 1527968

Preview

Coordinates	1527968.cif

Structure parameters

Chemical name	Ba Cs2 Fe (C N)6 (H2 O)2
Formula	C6 H4 Ba Cs2 Fe N6 O2
Calculated formula	C6 H4 Ba Cs2 Fe N6 O2
SMILES	O.[Ba+2].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.[Cs+].O.[Cs+]
Title of publication	Lattice instabilities in Cs2 M Fe (C N)6 (M = Mg(2+) , Ca(2+) , and Sr(2+) ): The crystal structure of Cs2 Ba Fe (C N)6 (H2 O)2
Authors of publication	Rafalko, J.J.; Swanson, B.I.; Beall, G.W.
Journal of publication	Journal of Solid State Chemistry
Year of publication	1977
Journal volume	21
Pages of publication	195 - 201
a	8.799 Å
b	7.555 Å
c	11.607 Å
α	90°
β	78.56°
γ	90°
Cell volume	756.263 Å³
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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186638 (current)	2016-09-18	cif/1/ (antanas@kurmis) Adding attached hydrogens to O atoms.	1527968.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1527968.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1527968.cif
149793	2015-07-13	cif/ Adding structures of 1527968 via cif-deposit CGI script.	1527968.cif