Crystallography Open Database

Information card for entry 4505574

Preview

Coordinates	4505574.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrakis(dimethylammonium) [octaacuatetrakis(mu-pyridazine-3,6-dicarboxylato) -k2N,O:k2N',O')bis(mu-pyridazine-3,6-dicarboxylato)-k2N,O:k2O',O'') bis(mu-pyridazine-3,6-dicarboxylato)-k2N,O:kO') tetrakis(mu-pyridazine-3,6-dicarboxylato)-kO:kO')octaindate(III)octahydrate]
Formula	C80 H76 In8 N28 O68
Calculated formula	C80 H76 In8 N28 O68
SMILES	C[NH2+]C.C[NH2+]C.[OH]1[In]234([n]5c(ccc6C(=O)O[In]781([n]56)([OH2])OC(=O)c1ccc(C5=[O][In]69%10([OH][In]%11%12([n]%13c(ccc(C(=O)O3)n%13)C(=O)O%12)([n]3c(ccc(C(O9)=O)[n]63)C(O%11)=O)([OH2])OC(=O)c3ccc(C(=O)O[In]69%11%12([OH][In]%13([n]%14c(ccc(C(O%11)=O)[n]6%14)C(=O)O%13)([OH2])(OC(=O)c6ccc%11C(=O)O[In]%13%14([OH][In]%15%16([n]%17c(ccc(C(=O)O%14)[n]%13%17)C(=O)O%15)([OH2])([O]=C(c%13ccc(C(=O)O%12)[n]9n%13)O%16)OC(=O)c9ccc(C(=O)O4)nn9)([n]%11n6)([OH2])OC(=O)c4ccc(C(=O)O8)nn4)OC(=O)c4ccc(C(=O)O%10)nn4)[OH2])nn3)([OH2])O5)n[n]71)C(O2)=O)[OH2].O.O.O.O.C[NH2+]C.C[NH2+]C.O.O.O.O
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	21.2339 ± 0.0001 Å
b	28.3875 ± 0.0001 Å
c	28.7497 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	17329.7 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4505574.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505574.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.	4505574.cif