Crystallography Open Database

Information card for entry 4346047

Preview

Coordinates	4346047.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zr6O4(OH)4(bpydc)5.4(Co(CO)4)4.95(CH3CN)0.88
Formula	C86.31 H39.04 Cr4.95 N11.68 O49.38 Zr6
Calculated formula	C86.308 H32.364 Cr4.95 N11.678 O49.376 Zr6
Title of publication	Single-crystal-to-single-crystal metalation of a metal-organic framework: a route toward structurally well-defined catalysts.
Authors of publication	Gonzalez, Miguel I.; Bloch, Eric D.; Mason, Jarad A.; Teat, Simon J.; Long, Jeffrey R.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2995 - 3005
a	26.0682 ± 0.0019 Å
b	26.0682 ± 0.0019 Å
c	26.0682 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	17715 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231595 (current)	2019-11-22	cif/ Adding structures of 4346047 via cif-deposit CGI script.	4346047.cif