Crystallography Open Database

Information card for entry 7053176

Preview

Coordinates	7053176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 N12 O17.5 Zr
Calculated formula	C28 H32 N12 O17.5 Zr
Title of publication	Extended H-bond networks based on guanidinium H-donors and [Zr(A)4]4− H-acceptor units: modulation of the assemblage and guest accessible volume by chemical design (A = oxalate, dihydrobenzoquinonate, chloranilate)
Authors of publication	Mouchaham, Georges; Roques, Nans; Duhayon, Carine; Imaz, Inhar; Sutter, Jean-Pascal
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	11
Pages of publication	3476
a	22.437 ± 0.008 Å
b	24.63 ± 0.007 Å
c	14.141 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	7815 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.1099
Weighted residual factors for significantly intense reflections	0.3252
Weighted residual factors for all reflections included in the refinement	0.3678
Goodness-of-fit parameter for all reflections included in the refinement	1.409
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
180085 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31.	7053176.cif
90678	2013-11-18	cif/ Adding structures of 7053173, 7053174, 7053175, 7053176, 7053177, 7053178, 7053179 via cif-deposit CGI script.	7053176.cif