Crystallography Open Database

Information card for entry 7037918

Preview

Coordinates	7037918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 N2 Ni O6 S
Calculated formula	C30 H22 N2 Ni O6 S
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	10.3795 ± 0.0007 Å
b	14.1058 ± 0.0009 Å
c	17.8623 ± 0.0011 Å
α	90°
β	92.036 ± 0.001°
γ	90°
Cell volume	2613.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0532
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	7037918.cif
173716	2016-01-09	cif/ Adding structures of 7037918, 7037919 via cif-deposit CGI script.	7037918.cif