Crystallography Open Database

Information card for entry 1549650

Preview

Coordinates	1549650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H102 Cl0.7 Cu12.3 F30 N6 O P S12
Calculated formula	C85 H102 Cl0.7 Cu12.3 F30 N6 O P S12
Title of publication	Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Authors of publication	Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	33
Pages of publication	6785 - 6795
a	21.8103 ± 0.0005 Å
b	22.977 ± 0.0006 Å
c	22.0395 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	11044.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
228681 (current)	2019-11-17	cif/ Updating files of 1549648, 1549649, 1549650, 1549651, 1549652, 1549653, 1549654 Original log message: Adding full bibliography for 1549648--1549654.cif.	1549650.cif
208770	2018-07-03	cif/ Adding structures of 1549648, 1549649, 1549650, 1549651, 1549652, 1549653, 1549654 via cif-deposit CGI script.	1549650.cif