A new dinuclear Zn^II^ compound with a 1,4-benzenedicarboxylate bridge

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2006/07-00

Article (via DOI): 10.1107/S1600536806021246
Compound Class:organometallic
Date Recorded:2006-05-30

Contact Author: Guang-Bo Che
e-mail: guangbochejl@yahoo.com

Data collection parameters

Chemical formula sumC46H36Cl2N8O10Zn2
Chemical formula moiety(C46H32Cl2N8O8Zn2)(H2O)2
Crystal systemTriclinic
Space group H-MP -1
Space group Hall-P 1
Data collection temperature292.0

Refinement results

R Factor (Obs)0.0515
R Factor (All)0.0967
Weighted R Factor (Obs)0.097
Weighted R Factor (All)0.1127

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

Show no. of unit cells along axis:

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InChI:

InChI=1/2C19H12N4O.C8H6O4.2ClH.3H2O.2Zn/c2*24-12-7-5-11(6-8-12)19-22-17-13-3-1-9-20-15(13)16-14(18(17)23-19)4-2-10-21-16;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;/h2*1-10,24H,(H,22,23);1-4H,(H,9,10)(H,11,12);2*1H;3*1H2;;/p-4

SMILES:

[H]OC=1C([H])=C([H])C(=C([H])C=1([H]))C13=NC12=C2C([H])=C([H])C([H])=N11C2=C3C(C([H])=C([H])C([H])=N3[Zn]11([O-]C(=O)C=4C([H])=C([H])C(=C([H])C=4([H]))C(=O)[O-][Zn]10(N9=C([H])C([H])=C([H])C8=C6N=C(C5=C([H])C([H])=C(O[H])C([H])=C5([H]))N([H])C6=C7C([H])=C([H])C([H])=N10(C7=C89))(O([H])[H])[Cl-])(O([H])[H])[Cl-])=C12N13([H]).[H]O[H]