Crystallography Open Database

Information card for entry 4311247

Preview

Structure parameters

Formula	C36 H84 Ag8 Cl F6 O12 P7 Se12
Calculated formula	C36 H84 Ag8 Cl F6 O12 P7 Se12
SMILES	[P](F)(F)(F)(F)(F)[F-].[Ag]12[Se]3P(OCCC)(OCCC)=[Se]4[Ag]5[Se]6[Ag]7[Se](P(OCCC)(OCCC)=[Se]25)[Ag]2[Se]1=P(OCCC)(OCCC)[Se]1[Ag]5[Se]2=P(OCCC)(OCCC)[Se]7[Ag]2[Se]5=P(OCCC)(OCCC)[Se]([Ag]31)[Ag]4[Se]2=P6(OCCC)OCCC.[Cl-]
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	22.053 ± 0.002 Å
b	22.053 ± 0.002 Å
c	14.15 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5959.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1416
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4311247.cif
179151	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12.	4311247.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311247.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311247.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.	4311247.cif
2742	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311247 via cif-deposit CGI script.	4311247.cif