Crystallography Open Database

Information card for entry 7210386

Preview

Coordinates	7210386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H100 Ag12 I2 O20 P10 Se20
Calculated formula	C40 H100 Ag12 I2 O20 P10 Se20
SMILES	C(C)OP1(OCC)=[Se]2[Ag]34[I]567[Ag]82[Se]([Ag]29)P(OCC)(OCC)=[Se][Ag]5%10[Se]9=P(OCC)(OCC)[Se]5[Ag]6([Se]12)[Se]3=P(OCC)(OCC)[Se]1[Ag]7([Se]4P(=[Se]8)(OCC)OCC)[Se]2=P(OCC)(OCC)[Se]3[Ag]4[Se]6[Ag]78[I]9%11([Ag]%12%13[Se]8=P(OCC)(OCC)[Se]4[Ag]29[Se]%12=P(OCC)(OCC)[Se]%10[Ag]5%11[Se]%13P(OCC)(OCC)=[Se]7)[Ag]13[Se]=P6(OCC)OCC
Title of publication	Dihalogen-templated synthesis of dodecanuclear silver dichalcogenophosphate clusters
Authors of publication	Li, Bing; Liao, Jian-Hong; Li, Yi-Juan; Liu, C. W.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	31
Pages of publication	6140
a	12.927 ± 0.002 Å
b	13.628 ± 0.002 Å
c	16.945 ± 0.002 Å
α	99.812 ± 0.004°
β	102.43 ± 0.004°
γ	110.352 ± 0.004°
Cell volume	2633.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
180434 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03.	7210386.cif
87610	2013-08-27	cif/ Adding structures of 7210384, 7210385, 7210386 via cif-deposit CGI script.	7210386.cif