Crystallography Open Database

Information card for entry 4116574

Preview

Coordinates	4116574.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AuMacrocycle
Formula	C88 H52 Au2 Cl3 F12 N4 O P6
Calculated formula	C88 H52 Au2 Cl3 F12 N4 O P6
SMILES	c12ccc3c(n1)c1c(ccc(n1)[P]([Au][P](c1ccc4c(c5c(ccc(n5)[P]([Au][P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc4)n1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc3.[P](F)(F)(F)(F)(F)[F-].c1ccccc1.C(CCl)Cl.C(CCl)Cl.O.c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis and Characterization of Trigonal Gold(I) Cage Complexes: Luminescent Metallocryptates Encapsulating Tl(I) and Na+ Ions
Authors of publication	Vincent J. Catalano; Byron L. Bennett; Heidi M. Kar; Bruce C. Noll
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10235 - 10236
a	33.03 ± 0.005 Å
b	15.798 ± 0.003 Å
c	23.331 ± 0.006 Å
α	90°
β	129.357 ± 0.012°
γ	90°
Cell volume	9413 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4116574.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116574.cif
72700	2013-01-26	cif/ Adding structures of 4116574 via cif-deposit CGI script.	4116574.cif