Crystallography Open Database

Information card for entry 7226419

Preview

Coordinates	7226419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 N6 O18 Pr2 S6
Calculated formula	C60 H60 N6 O18 Pr2 S6
Title of publication	Highly thermostable lanthanide(iii) MOFs constructed from 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand: synthesis, structure, and tunable white-light emission
Authors of publication	Rong, Jiewei; Zhang, Wenwei; Bai, Junfeng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	40
Pages of publication	7728
a	16.123 ± 0.0008 Å
b	16.3385 ± 0.0008 Å
c	17.2058 ± 0.0008 Å
α	110.634 ± 0.001°
β	110.904 ± 0.001°
γ	96.368 ± 0.001°
Cell volume	3814.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0572
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	mokα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189829 (current)	2017-01-04	cif/7/22/ (antanas@echidna.ibt.lt) Changing the _chemical_formula_sum data item value from 'c60 h60 n6 o18 pr2 s6' to 'C60 H60 N6 O18 Pr2 S6' in entry 7226419.	7226419.cif
188098	2016-11-08	cif/ Updating files of 7226417, 7226418, 7226419, 7226420, 7226421, 7226422, 7226423, 7226424 Original log message: Adding full bibliography for 7226417--7226424.cif.	7226419.cif
186103	2016-09-01	cif/ Adding structures of 7226417, 7226418, 7226419, 7226420, 7226421, 7226422, 7226423, 7226424 via cif-deposit CGI script.	7226419.cif