Crystallography Open Database

Information card for entry 1550262

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Coordinates	1550262.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CAR4128A
Chemical name	mayer27
Formula	C124 H210 Co N12 O40 Ti8
Calculated formula	C80 H144 O40 Ti8
SMILES	[Ti]12345[O]=C(O[Ti]67(O2)(O[Ti]28(O[Ti]9%10(O[Ti]%11%12(O[Ti]%13%14(O[Ti]%15%16(O[Ti](O3)([O]=C(O%15)C(C)(C)C)(OC(=[O]%16)C(C)(C)C)([O]=C(O1)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%13)C(C)(C)C)OC(=[O]%14)C(C)(C)C)([O]=C(O%11)C(C)(C)C)OC(=[O]%12)C(C)(C)C)([O]=C(O9)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)[O]=C(O4)C(C)(C)C)C(C)(C)C
Title of publication	Sodium-Coupled Electron Transfer Reactivity of Metal-Organic Frameworks Containing Titanium Clusters: The Importance of Cations in Redox Chemistry
Authors of publication	Saouma, Caroline T.; Tsou, Chih-Chin; Richard, Sarah; Ameloot, Rob; Vermoortele, Frederik; Smolders, Simon; Bueken, Bart; Valdez, Carolyn; DiPasquale, Antonio; Kaminsky, Werner; De Vos, Dirk; Mayer, James M.
Journal of publication	Chemical Science
Year of publication	2019
a	19.6778 ± 0.0008 Å
b	19.6778 ± 0.0008 Å
c	38.0292 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	14725.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.1693
Residual factor for significantly intense reflections	0.1257
Weighted residual factors for significantly intense reflections	0.3411
Weighted residual factors for all reflections included in the refinement	0.367
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
212050 (current)	2018-11-20	cif/ Adding structures of 1550261, 1550262 via cif-deposit CGI script.	1550262.cif