Crystallography Open Database

Information card for entry 1517941

Preview

Coordinates	1517941.cif

Structure parameters

Formula	C64 H136 Cd4 N8 Na4 O28 Te12
Calculated formula	C64 Cd4 N8 Na4 O28 Te12
SMILES	C1C[O]2[Na]345[O](CC2)CC[O]5CC[O]4CC[O]13.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.[O]12CC[O]3CC[O]4[Na]523[O](CC[O]5CC4)CC1.[Cd]123[Te][Cd]45[Te]6[Cd]7([Te][Cd]([Te]1[Te]47)([Te]26)[Te][Te][Te]3)[Te][Te][Te]5.O=CN(C)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]1[Na]2345.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.[O]12CC[O]3CC[O]4CC[O]5CC[O](CC1)[Na]2345
Title of publication	Synthesis and crystal structure of [Na(15-Crown-5]4[Cd4Te12].8DMF
Authors of publication	Schreiner, Bernhard; Dehnicke, Kurt; Fenske, Dieter
Journal of publication	Zeitschrift fuer Anorganische und Allgemeine Chemie
Year of publication	1993
Journal volume	619
Pages of publication	1127 - 1131
a	16.229 ± 0.006 Å
b	20.382 ± 0.005 Å
c	17.398 ± 0.002 Å
α	90°
β	92.26 ± 0.02°
γ	90°
Cell volume	5750 ± 3 Å³
Ambient diffraction temperature	223 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0328
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282761 (current)	2023-04-20	cif/1 Fixing some Z values and formulae	1517941.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517941.cif
124943	2014-10-06	cif/ Adding structures of 1517941 via cif-deposit CGI script.	1517941.cif