Crystallography Open Database

Information card for entry 2237082

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Structure parameters

Chemical name	Bis(μ-4-methylbenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>; κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(4-methylbenzoato- κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)cadmium]
Formula	C44 H44 Cd2 N4 O12
Calculated formula	C44 H44 Cd2 N4 O12
Title of publication	Bis(μ-4-methylbenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(4-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)cadmium]
Authors of publication	Dincel, Öznur; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m1510 - m1511
a	9.5935 ± 0.0002 Å
b	10.3084 ± 0.0002 Å
c	12.6606 ± 0.0003 Å
α	68.326 ± 0.003°
β	74.999 ± 0.003°
γ	66.916 ± 0.002°
Cell volume	1060.81 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181292 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/70.	2237082.cif 2237082.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237082.cif 2237082.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2237082.cif 2237082.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.	2237082.cif 2237082.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2237082.cif 2237082.hkl
71361	2013-01-18	cif/ Adding structures of 2237082 via cif-deposit CGI script.	2237082.cif