Crystallography Open Database

Information card for entry 2020101

2020100 << 2020101 >> 2020102

Preview

Coordinates	2020101.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[diaqua-1κ^2^<i>O</i>-tetrakis(μ~3~-pyridine-2,3-dicarboxylato)-2:1:2'κ^10^<i>N</i>,<i>O</i>^2^:O</i>^2'^,O</i>^3^:O</i>^3'^;2:1:2'κ^8^<i>O</i>^3^:O</i>^3'^:<i>N</i>,O</i>^2^-diiron(III)strontium(II)] dihydrate]
Formula	C28 H20 Fe2 N4 O20 Sr
Calculated formula	C28 H20 Fe2 N4 O20 Sr
SMILES	[Sr+2].[Fe]234(OC(=O)c5[n]3cccc5C(=O)O[Fe]3OC(=O)c6[n]3cccc6C(=O)O2)(OC(=O)c2c(C(=O)[O-])nccc2)OC(=O)c2[n]4cccc2C(=O)[O-].O.O.O.O
Title of publication	The first three-dimensional Fe^III^‒Sr^II^ heterometallic coordination polymer: poly[[diaquatetrakis(μ~3~-pyridine-2,3-dicarboxylato)diiron(III)strontium(II)] dihydrate]
Authors of publication	Yang, Yongfeng; Li, Tao; Chen, Yanmei
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	10
a	8.1452 ± 0.0016 Å
b	9.6282 ± 0.0019 Å
c	11.736 ± 0.002 Å
α	105.69 ± 0.03°
β	98.02 ± 0.03°
γ	111.68 ± 0.03°
Cell volume	793.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
158187 (current)	2015-09-21	cif/ hkl/ Adding structures of 2020101 via cif-deposit CGI script.	2020101.cif