Crystallography Open Database

Information card for entry 4003323

Preview

Coordinates	4003323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H55 Cl Cu N2 O3 P
Calculated formula	C54 H55 Cl Cu N2 O3 P
SMILES	c1cc(c2ccc3c(cc[n]4c3c2[n]1[Cu]4(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C1CCCO1.C1CCCO1.C1CCCO1
Title of publication	Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster from a Smaller Cluster
Authors of publication	Nguyen, Thuy-Ai D.; Jones, Zachary R.; Leto, Domenick F.; Wu, Guang; Scott, Susannah L.; Hayton, Trevor W.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	22
Pages of publication	8385
a	11.622 ± 0.0006 Å
b	16.3129 ± 0.001 Å
c	24.6222 ± 0.0011 Å
α	90°
β	96.269 ± 0.003°
γ	90°
Cell volume	4640.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1438
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
231516 (current)	2019-11-22	cif/ Adding structures of 4003322, 4003323 via cif-deposit CGI script.	4003323.cif