Crystallography Open Database

Information card for entry 7053175

Preview

Coordinates	7053175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H41 N12 O16.5 Zr
Calculated formula	C20 H40 N12 O16.5 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	10.6469 ± 0.0003 Å
b	10.67004 ± 0.00017 Å
c	17.8637 ± 0.0003 Å
α	84.199 ± 0.0013°
β	75.9687 ± 0.0018°
γ	60.221 ± 0.002°
Cell volume	1708.38 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.1146
Weighted residual factors for all reflections	0.119
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.9494
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053175.cif
90678	2013-11-18	cif/ Adding structures of 7053173, 7053174, 7053175, 7053176, 7053177, 7053178, 7053179 via cif-deposit CGI script.	7053175.cif