Crystallography Open Database

Information card for entry 2020779

2020778 << 2020779 >> 2020780

Preview

Coordinates	2020779.cif
Structure factors	2020779.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[silver(I)-(μ~2~-pyridine-2,3-dicarboxylato-κ^2^<i>N</i>:<i>O</i>^3^)-silver(I)-tris(μ~2~-5-methyl-1,3,4-thiodiazol-2-amine-κ^2^<i>N</i>:<i>N</i>')] monohydrate ethanol monosolvate]
Formula	C18 H26 Ag2 N10 O6 S3
Calculated formula	C16 H18 Ag2 N10 O4 S3
SMILES	[Ag]12([n]3[n]([Ag]([n]4[n]1c(sc4C)N)([n]1[n]2c(sc1C)N)OC(=O)c1cccnc1C(=O)[O-])c(sc3C)N)[n]1cccc(C(=O)O[Ag]23[n]4[n]([Ag]([n]5[n]2c(sc5N)C)[n]2[n]3c(sc2N)C)c(sc4N)C)c1C(=O)[O-]
Title of publication	A one-dimensional silver(I) coordination polymer based on 5-methyl-1,3,4-thiadiazol-2-amine and pyridine-2,3-dicarboxylate
Authors of publication	Fu, Wei-Wei; Li, Juan; Liu, Shu-Ting; Zhao, Dan; Zhou, Xue; Tong, Yang
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	498 - 502
a	8.3665 ± 0.0004 Å
b	23.1277 ± 0.0011 Å
c	13.5984 ± 0.0007 Å
α	90°
β	98.221 ± 0.001°
γ	90°
Cell volume	2604.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0304
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199072 (current)	2017-07-25	cif/ hkl/ Adding structures of 2020779 via cif-deposit CGI script.	2020779.cif 2020779.hkl