Crystallography Open Database

Information card for entry 2226726

Preview

Coordinates	2226726.cif
Structure factors	2226726.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato- κ^2^<i>O</i>,O')zinc(II)]‒bis(μ-4-methylbenzoato- κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(nicotinamide- κ<i>N</i>)zinc(II)]‒water (1/1/2)
Formula	C76 H76 N4 O22 Zn4
Calculated formula	C76 H76 N4 O22 Zn4
SMILES	[Zn]12([O]=C(O[Zn]3([O]=C(O1)c1ccc(cc1)C)([O]=C(O3)c1ccc(cc1)C)[OH2])c1ccc(cc1)C)([O]=C(O2)c1ccc(cc1)C)[OH2].[Zn]1([n]2cc(ccc2)C(=O)N)([O]=C(O[Zn]([n]2cc(ccc2)C(=O)N)([O]=C(O1)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.O.O
Title of publication	Bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato-κ^2^<i>O</i>,O')zinc(II)]‒bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(nicotinamide-κ<i>N</i>)zinc(II)]‒water (1/1/2)
Authors of publication	Hökelek, Tuncer; Ermiş, Emel; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	7
Pages of publication	m841 - m842
a	19.7038 ± 0.0003 Å
b	12.2884 ± 0.0002 Å
c	15.4477 ± 0.0003 Å
α	90°
β	98.708 ± 0.001°
γ	90°
Cell volume	3697.21 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181188 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/67.	2226726.cif 2226726.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226726.cif 2226726.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226726.cif 2226726.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2226726.cif 2226726.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226726.cif 2226726.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2226726.cif 2226726.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2226726.cif