Crystallography Open Database

Information card for entry 4505569

Preview

Coordinates	4505569.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hexakis(diethylammonium) [dodekakis(mu-pyrazine-2,5-dicarboxylato) -k2N,O:kO')hexaindate(III)]
Formula	C96 H96 In6 N30 O48
Calculated formula	C96 H96 In6 N30 O48
SMILES	c12cnc3c[n]2[In]24567([n]8c(cnc(c8)C8=[O][In]9%10%11%12%13([n]%14c(cnc(c%14)C%14=[O][In]%15%16%17%18(O%14)([n]%14c(cnc(c%14)C%14=[O][In]%19%20%21%22([n]%23c(cnc(c%23)C(=[O]%13)O%12)C(=O)O%21)([n]%12c(cnc(c%12)C%12=[O][In]%13%21%23([O]=C3O%13)([n]3c(cnc(c3)C3=[O][In]%13%24%25(OC(=[O]%13)c%13c[n]9c(cn%13)C(=O)O%11)([n]9c(cnc(c9)C(=[O]4)O5)C(=O)O%24)([n]4c(cnc(c4)C(=[O]%20)O%19)C(=O)O%25)O3)C(=O)O%21)([n]3c(cnc(c3)C(=[O]%16)O%15)C(=O)O%23)O%12)C(=O)O%22)O%14)C(=O)O%17)[n]3c(cnc(c3)C(=[O]7)O6)C(=O)O%18)C(=O)O%10)O8)C(=O)O2)OC1=O.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC
Title of publication	Structure-Directing Effect of Organic Cations in the Assembly of Anionic In(III)/Diazinedicarboxylate Architectures
Authors of publication	Cepeda, Javier; Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; Pérez-Yáñez, Sonia; Román, Pascual
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1501
a	31.4338 ± 0.0009 Å
b	31.4338 ± 0.0009 Å
c	31.4338 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	31059.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
179590 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55.	4505569.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505569.cif
51810	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505568, 4505569, 4505570, 4505571, 4505572, 4505573, 4505574 via cif-deposit CGI script.	4505569.cif