Crystallography Open Database

Information card for entry 4107507

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Coordinates	4107507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 N4 O128 Si64
Calculated formula	C45.44 H66.24 N4.16 O128 Si64
Title of publication	Probing Local Structure in Zeolite Frameworks: Ultrahigh-Field NMR Measurements and Accurate First-Principles Calculations of Zeolite 29Si Magnetic Shielding Tensors
Authors of publication	Darren H. Brouwer; Gary D. Enright
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3095 - 3105
a	10.2316 ± 0.0001 Å
b	10.2316 ± 0.0001 Å
c	34.3642 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3597.44 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d :2
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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