Crystallography Open Database

Information card for entry 1558405

Preview

Coordinates	1558405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H112 Al13 Br8 Cl10 Mo6 O120
Calculated formula	C96 H112 Al13 Br8 Cl10 Mo6 O120
SMILES	[OH]1[Al]234([OH2])[OH][Al]567([OH][Al]89([OH][Al]%10%11%12([OH][Al]%13%14([OH]%10)([OH2])[OH][Al]%10%15%16([OH][Al]%17%18([OH][Al]%191([OH]4)([OH2])[OH][Al]14([OH][Al]([OH]%11)([OH2])([OH]8)([O]9%12[Al]8([O]37[Al]3([OH]2)([OH][Al]([OH]%13)([OH]3)([OH2])([OH]%10)[O]%14%158)([OH2])[OH]6)[O]%18%194)[OH]1)([OH2])[OH]%17)([OH]%16)[OH2])[OH2])[OH2])([OH]5)[OH2])[OH2].[Br]12[Mo]345678(Cl)[Br]9[Mo]%10%11%12%1313(Cl)[Br]1[Mo]3%14%15%16%17%11([Br]%11[Mo]%1824%12%15([Mo]248%17%11([Br]%14[Mo]59%131%162(Cl)[Br]74)([Br]6%18)Cl)([Br]%103)Cl)Cl.[C@@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@H](O2)[C@@H](CO)O1)O)O)O)O)O)O)O)O)O)O)O.[Cl-].[C@H]12O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@H](O3)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@H](O3)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)O)O)O)O)O)O)O)O)O)O.[Cl-].[Cl-].[Cl-]
Title of publication	From supramolecular to solid state chemistry: crystal engineering of luminescent materials by trapping molecular clusters in an aluminium-based host matrix
Authors of publication	Falaise, Clément; Ivanov, Anton A.; Molard, Yann; Amela Cortes, Maria; Shestopalov, Michael A.; Haouas, Mohamed; Cadot, Emmanuel; Cordier, Stéphane
Journal of publication	Materials Horizons
Year of publication	2020
Journal volume	7
Journal issue	9
Pages of publication	2399 - 2406
a	19.805 ± 0.002 Å
b	19.805 Å
c	57.843 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	19649 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	180
Hermann-Mauguin space group symbol	P 62 2 2
Hall space group symbol	P 62 2 (0 0 4)
Residual factor for all reflections	0.1333
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2458
Weighted residual factors for all reflections included in the refinement	0.2923
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
258157 (current)	2020-10-06	cif/ Updating files of 1558402, 1558403, 1558404, 1558405, 1558406, 1558407 Original log message: Adding full bibliography for 1558402--1558407.cif.	1558405.cif
256190	2020-09-06	cif/ Updating files of 1558402, 1558403, 1558404, 1558405, 1558406, 1558407 Original log message: Adding full bibliography for 1558402--1558407.cif.	1558405.cif
253394	2020-06-24	cif/ Adding structures of 1558402, 1558403, 1558404, 1558405, 1558406, 1558407 via cif-deposit CGI script.	1558405.cif