Crystallography Open Database

Information card for entry 4346043

Preview

Coordinates	4346043.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zr6O4(OH)4(bpydc)5.22(CuCl2)5.22(CH3CN)10.56
Formula	C83.76 H65.17 Cl10.44 Cu5.22 N21 O32 Zr6
Calculated formula	C83.76 H60.12 Cl10.44 Cu5.22 N21 O32 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	26.0483 ± 0.0007 Å
b	26.0483 ± 0.0007 Å
c	26.0483 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	17674.1 ± 0.8 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	0.0428
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
231591 (current)	2019-11-22	cif/ Adding structures of 4346043 via cif-deposit CGI script.	4346043.cif