Crystallography Open Database

Information card for entry 4335172

Preview

Coordinates	4335172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H97 Al N4 O8 Si2 Zr
Calculated formula	C53 H97 Al N4 O8 Si2 Zr
SMILES	[Zr]1(O[Si](O[Al]2(O[Si](O1)(OC(C)(C)C)OC(C)(C)C)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(OC(C)(C)C)OC(C)(C)C)(N(CC)CC)N(CC)CC
Title of publication	Heterometallic Alumo- and Gallodisilicates with M(O-Si-O)2M' and [M(O-Si-O)2]2M' Cores (M = Al, Ga; M' = Ti, Zr, Hf)
Authors of publication	Raúl Huerta-Lavorie; Diego Solis-Ibarra; Dana Victoria Báez-Rodríguez; Marisol Reyes-Lezama; M. de las Nieves Zavala-Segovia; Vojtech Jancik
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6934 - 6943
a	12.4257 ± 0.0004 Å
b	13.0671 ± 0.0005 Å
c	37.4401 ± 0.0013 Å
α	90°
β	91.881 ± 0.001°
γ	90°
Cell volume	6075.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0352
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335172.cif
101079	2014-02-10	cif/ Adding structures of 4335172 via cif-deposit CGI script.	4335172.cif