Crystallography Open Database

Information card for entry 1575695

Preview

Coordinates	1575695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C600 H180 Ag71 Au74 Cl18 F360
Calculated formula	C600 H180 Ag71 Au74 Cl18 F360
Title of publication	High-throughput design of bimetallic materials via the multimodal machine learning and accessibility index
Authors of publication	Gu, Yuming; Gu, Yating; Yang, Maochen; Tang, Shisi; Chen, Jiawei; Liang, Xinyi; Zheng, Dong; Li, Zekun; Song, Fengqi; Gao, Yang; Zhu, Yan; Shi, Yinghuan; Ma, Jing
Journal of publication	Chemical Science
Year of publication	2025
a	23.0613 ± 0.0011 Å
b	40.0796 ± 0.0019 Å
c	47.019 ± 0.003 Å
α	107.602 ± 0.003°
β	97.397 ± 0.003°
γ	90.05 ± 0.003°
Cell volume	41043 ± 4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1882
Residual factor for significantly intense reflections	0.1375
Weighted residual factors for significantly intense reflections	0.3209
Weighted residual factors for all reflections included in the refinement	0.3418
Goodness-of-fit parameter for all reflections included in the refinement	1.478
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302111 (current)	2025-09-12	cif/ Adding structures of 1575695, 1575696 via cif-deposit CGI script.	1575695.cif