Crystallography Open Database

Information card for entry 4346044

Preview

Coordinates	4346044.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zr6O4(OH)4(bpydc)5.34(FeBr2)4.20(CH3CN)1.56
Formula	C67.2 H40.72 Br8.4 Fe4.2 N12.24 O29.36 Zr6
Calculated formula	C67.2 H32.04 Br8.4 Fe4.2 N12.24 O29.36 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	26.255 ± 0.004 Å
b	26.255 ± 0.004 Å
c	26.255 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	18098 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0742
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
231592 (current)	2019-11-22	cif/ Adding structures of 4346044 via cif-deposit CGI script.	4346044.cif