Crystallography Open Database

Information card for entry 4329716

Preview

Coordinates	4329716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H84 Ag11 F6 I4 O12 P7 S12
Calculated formula	C36 H84 Ag11 F6 I4 O12 P7 S12
SMILES	C(C)(C)OP1(OC(C)C)=[S]2[Ag]34[I]56789%10%11[Ag]%12%13[I]3[Ag]3%11[S]%11=P(OC(C)C)(OC(C)C)[S]%14[Ag]([S]13)[S]1=P(OC(C)C)(OC(C)C)[S]3[Ag]%15%10[I]([Ag]251)[Ag]17[S]2[Ag]([S]%12=P(OC(C)C)(OC(C)C)[S]41)[S]1[Ag]8([S]%15=P2(OC(C)C)OC(C)C)[I]([Ag]63%14)[Ag]9%11[S]%13=P1(OC(C)C)OC(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A μ9-Iodide in a Tricapped Trigonal-Prismatic Geometry
Authors of publication	Yi-Juan Li; Camille Latouche; Samia Kahlal; Jian-Hong Liao; Rajendra Singh Dhayal; Jean-Yves Saillard; C. W. Liu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7439 - 7441
a	13.2137 ± 0.0008 Å
b	20.9757 ± 0.0011 Å
c	33.2416 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	9213.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
179400 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/97.	4329716.cif
78953	2013-04-03	cif/ Adding structures of 4329716 via cif-deposit CGI script.	4329716.cif