Crystallography Open Database

Information card for entry 7037919

Preview

Coordinates	7037919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 N2 O4 S Zn
Calculated formula	C26 H16 N2 O4 S Zn
Title of publication	Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles.
Authors of publication	Zhang, Ming-Dao; Zheng, Bao-Hui; Chen, Liang; Chen, Min-Dong; Tao, Tao; Chen, Kai; Cao, Hui
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	8
Pages of publication	3334 - 3339
a	8.2321 ± 0.001 Å
b	10.6749 ± 0.0013 Å
c	14.4681 ± 0.0017 Å
α	68.662 ± 0.002°
β	87.955 ± 0.002°
γ	72.429 ± 0.002°
Cell volume	1125.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0764
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
177835 (current)	2016-03-05	cif/ Updating files of 7037918, 7037919 Original log message: Adding full bibliography for 7037918--7037919.cif.	7037919.cif
173716	2016-01-09	cif/ Adding structures of 7037918, 7037919 via cif-deposit CGI script.	7037919.cif