Crystallography Open Database

Information card for entry 7234966

Preview

Coordinates	7234966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Fe N4 O2 S2
Calculated formula	C14 H14 Fe N4 O2 S2
SMILES	[Fe]([OH2])(N=C=S)([OH2])(N=C=S)([n]1ccc(cc1)C)[n]1ccc(cc1)C
Title of publication	Thermodynamically stable and metastable coordination polymers synthesized from solution and the solid state
Authors of publication	Neumann, Tristan; Gallo, Gianpiero; Jess, Inke; Dinnebier, Robert E.; Näther, Christian
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	2
Pages of publication	184 - 194
a	10.2833 ± 0.0006 Å
b	12.3146 ± 0.0006 Å
c	7.686 ± 0.0003 Å
α	90°
β	103.823 ± 0.004°
γ	90°
Cell volume	945.13 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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
RFsqd	0.0218
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257461 (current)	2020-10-06	cif/ Updating files of 7234964, 7234965, 7234966, 7234967, 7234968, 7234969, 7234970 Original log message: Adding full bibliography for 7234964--7234970.cif.	7234966.cif
247673	2020-02-04	cif/ Updating files of 7234964, 7234965, 7234966, 7234967, 7234968, 7234969, 7234970 Original log message: Adding full bibliography for 7234964--7234970.cif.	7234966.cif
223273	2019-11-05	cif/ Adding structures of 7234964, 7234965, 7234966, 7234967, 7234968, 7234969, 7234970 via cif-deposit CGI script.	7234966.cif