Crystallography Open Database

Information card for entry 7225573

Preview

Coordinates	7225573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H64 Mn3 N10 O18
Calculated formula	C58 H64 Mn3 N10 O18
Title of publication	In situ identification and absolute separation of small molecules by single crystal X-ray diffraction in metal‒organic frameworks
Authors of publication	Gao, Heng Ya; Zhang, Le; Yan, Chang Sheng; Meng, Li Na; Li, Jian Qiang; Meng, Pan Pan; Gong, Le Le; Luo, Feng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	29
Pages of publication	5429
a	11.2155 ± 0.0019 Å
b	12.436 ± 0.002 Å
c	12.44 ± 0.002 Å
α	102.507 ± 0.008°
β	91.252 ± 0.008°
γ	110.743 ± 0.008°
Cell volume	1574.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
185264 (current)	2016-08-07	cif/ Updating files of 7225572, 7225573, 7225574, 7225575 Original log message: Adding full bibliography for 7225572--7225575.cif.	7225573.cif
183654	2016-06-17	cif/ Adding structures of 7225572, 7225573, 7225574, 7225575 via cif-deposit CGI script.	7225573.cif