Crystallography Open Database

Information card for entry 4311246

Preview

Coordinates	4311246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H61 Ag8 Br F6 O12.5 P7 Se12
Calculated formula	C24 H60 Ag8 Br F6 O12.5 P7 Se12
SMILES	CCOP1(OCC)=[Se]2[Ag]3[Se]4P(OCC)(OCC)=[Se]5[Ag]2[Se]2[Ag]6[Se]1[Ag]1[Se]3=P(OCC)(OCC)[Se]3[Ag]4[Se]4=P(OCC)(OCC)[Se]7[Ag]([Se](=P2(OCC)OCC)[Ag]54)[Se]6=P(OCC)(OCC)[Se]1[Ag]37.[P](F)(F)(F)(F)(F)[F-].O.[Br-]
Title of publication	New Halide-Centered Discrete AgI8 Cubic Clusters Containing Diselenophosphate Ligands, {Ag8(X)[Se2P(OR)2]6}(PF6) (X = Cl, Br; R = Et, Pr,iPr): Syntheses, Structures, and DFT Calculations
Authors of publication	C. W. Liu; Hsien-Chung Haia; Chiu-Mine Hung; Bidyut Kumar Santra; Ben-Jie Liaw; Zhenyang Lin; Ju-Chun Wang
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4464 - 4470
a	18.0461 ± 0.0013 Å
b	18.0461 ± 0.0013 Å
c	75.366 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	21256 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311246.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311246.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311246.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311246.cif
2741	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311246 via cif-deposit CGI script.	4311246.cif