Crystallography Open Database

Information card for entry 1570865

Preview

Coordinates	1570865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C312 H298 Au12 Cl52 N40
Calculated formula	C286 H272 Au12 N40
SMILES	[Au]1n2[n]3[Au]n4[n]5[Au]n6[n]1c(c(c6C(C)C)c1ccc(/C=N/CCN6CC/N=C/c7ccc(c8c([n]9[Au]n%10[n]%11[Au]n%12[n]([Au]n9c8C(C)C)c(c(c%12C(C)C)c8ccc(/C=N/CCN9CC/N=C/c%12ccc(c%13c([n]%14[Au]n%15[n]([Au]n%16[n]([Au]n%14c%13C(C)C)c(c(c%13ccc(/C=N/CCN(CC/N=C/c%14ccc(cc%14)c(c4C(C)C)c5C(C)C)CC/N=C/c4ccc(c(c%10C(C)C)c%11C(C)C)cc4)cc%13)c%16C(C)C)C(C)C)c(C(C)C)c(c%15C(C)C)c4ccc(cc4)/C=N/CCN(CC/N=C/c4ccc(c(c3C(C)C)c2C(C)C)cc4)CC/N=C/c2ccc(cc2)c2c([n]3[Au]n4[n]([Au]n5[n]([Au]n3c2C(C)C)c(c(c2ccc(/C=N/CC6)cc2)c5C(C)C)C(C)C)c(C(C)C)c(c2ccc(cc2)/C=N/CC9)c4C(C)C)C(C)C)C(C)C)cc%12)cc8)C(C)C)C(C)C)cc7)cc1)C(C)C.c12c3c4c5c6c7c8c9c%10c(c1c1c%11c%12c%13c%14c%15c%16c%17c%18c%19c%15c%15c%13c(c2%11)c2c%15c%11c(c5c32)c2c(c3c5c(c7c7c%13c5c5c(c%17c%15c%17c5c%13c5c(c97)c7c9c%13c(c%12c%12c%14c%16c%15c(c%17c59)c%13%12)c1c%107)c%183)c62)c%19%11)c48
Title of publication	Molecular imine cages with π-basic Au<sub>3</sub>(pyrazolate) faces.
Authors of publication	Eren, Noga; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	10
Pages of publication	3539 - 3544
a	27.2311 ± 0.0003 Å
b	27.3567 ± 0.0003 Å
c	27.4198 ± 0.0004 Å
α	62.4166 ± 0.0013°
β	79.9283 ± 0.0011°
γ	72.2345 ± 0.0009°
Cell volume	17227.7 ± 0.4 Å³
Cell temperature	229.99 ± 0.1 K
Ambient diffraction temperature	229.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290842 (current)	2024-04-05	cif/ Updating files of 1570859, 1570860, 1570861, 1570862, 1570863, 1570864, 1570865 Original log message: Adding full bibliography for 1570859--1570865.cif.	1570865.cif
289261	2024-02-02	cif/ Adding structures of 1570859, 1570860, 1570861, 1570862, 1570863, 1570864, 1570865 via cif-deposit CGI script.	1570865.cif