Crystallography Open Database

Information card for entry 1517768

Preview

Coordinates	1517768.cif

Structure parameters

Formula	C57 H58 B Cl2 F20 O13.5 Zr3
Calculated formula	C56 H56 B F20 O13.5 Zr3
Title of publication	Synthesis and Crystal Structure of [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)]2 [CpZr(O2CH)5] and [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)] [B(C6F5)4]
Authors of publication	Lars Orzechowski; Joachim Roll
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	192 - 196
a	15.2956 ± 0.0007 Å
b	15.6974 ± 0.0007 Å
c	17.2726 ± 0.0013 Å
α	96.136 ± 0.002°
β	109.816 ± 0.002°
γ	118.556 ± 0.001°
Cell volume	3240.4 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517768.cif
123878	2014-09-16	cif/ Adding structures of 1517768 via cif-deposit CGI script.	1517768.cif