Crystallography Open Database

Information card for entry 4345131

Preview

Coordinates	4345131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H112 Ba O18 Zr4
Calculated formula	C48 H112 Ba O18 Zr4
SMILES	[O]12[Ba]34567([O]8(C(C)C)[Zr]1([O](C(C)C)[Zr]28([O]4C(C)C)(OC(C)C)OC(C)C)([O]3C(C)C)(OC(C)C)OC(C)C)[O](C(C)C)[Zr]12(OC(C)C)([O]5[Zr]([O]61C(C)C)([O]2C(C)C)([O]7C(C)C)(OC(C)C)OC(C)C)OC(C)C
Title of publication	Three at a Time: Step by Step to Heterotermetallic Molecules.
Authors of publication	Heidemann, Tim; Mathur, Sanjay
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	1
Pages of publication	234 - 240
a	57.995 ± 0.005 Å
b	12.444 ± 0.005 Å
c	19.562 ± 0.005 Å
α	90 ± 0.005°
β	97.022 ± 0.005°
γ	90 ± 0.005°
Cell volume	14012 ± 7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
191267 (current)	2017-02-04	cif/ Adding structures of 4345126, 4345127, 4345128, 4345129, 4345130, 4345131 via cif-deposit CGI script.	4345131.cif