Crystallography Open Database

Information card for entry 4329329

Preview

Coordinates	4329329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H70 Cl N5 Ni2 O15.5
Calculated formula	C59 H64 Cl N5 Ni2 O15.5
Title of publication	Design of a Dinuclear Nickel(II) Bioinspired Hydrolase to Bind Covalently to Silica Surfaces: Synthesis, Magnetism, and Reactivity Studies
Authors of publication	Clovis Piovezan; Jaqueline M. R. Silva; Ademir Neves; Adailton J. Bortoluzzi; Wolfgang Haase; Zbigniew Tomkowicz; Eduardo E. Castellano; Tessa C. S. Hough; Liane M. Rossi
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6104 - 6115
a	14.783 ± 0.0003 Å
b	18.479 ± 0.0006 Å
c	22.901 ± 0.0008 Å
α	90°
β	97.235 ± 0.002°
γ	90°
Cell volume	6206.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.115
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2436
Weighted residual factors for all reflections included in the refinement	0.2653
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4329329.cif
78378	2013-04-02	cif/ Adding structures of 4329329 via cif-deposit CGI script.	4329329.cif