Crystallography Open Database

Information card for entry 4513537

Preview

Coordinates	4513537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H142 Cd4 Cl8 N56 O39
Calculated formula	C120 H124 Cd4 Cl8 N56 O39
Title of publication	Metal‒Organic Rotaxane Frameworks Assembly by Cucurbit[6]uril-Based Pseudorotaxanes and Mixed Ligands
Authors of publication	Wu, Xue-Song; Liang, Jun; Hu, Xiao-Li; Wang, Xin-Long; Song, Bai-Qiao; Jiao, Yan-Qing; Su, Zhong-Min
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	9
Pages of publication	4311
a	14.431 ± 0.005 Å
b	15.645 ± 0.005 Å
c	18.541 ± 0.005 Å
α	87.253 ± 0.005°
β	72.501 ± 0.005°
γ	63.291 ± 0.005°
Cell volume	3547.6 ± 1.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0835
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513537.cif
154584	2015-09-05	cif/ Updating files of 4513537 Original log message: Adding full bibliography for 4513537.cif.	4513537.cif
153550	2015-08-21	cif/ Adding structures of 4513537 via cif-deposit CGI script.	4513537.cif