Crystallography Open Database

Information card for entry 2232396

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Structure parameters

Chemical name	Bis(μ-4-bromobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';<i>O</i>:<i>O</i>, <i>O</i>'-bis[μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>']bis[(4- bromobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Formula	C54 H44 Br4 Cd2 N4 O8
Calculated formula	C54 H44 Br4 Cd2 N4 O8
Title of publication	Bis(μ-4-bromobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';<i>O</i>:<i>O</i>,<i>O</i>'-bis[μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>']bis[(4-bromobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Authors of publication	Liu, Dong; Zi, Yan-Qin; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m1621
a	13.7829 ± 0.001 Å
b	13.7829 Å
c	27.8235 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5285.6 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
181245 (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 2/23/23.	2232396.cif 2232396.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.	2232396.cif 2232396.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232396.cif 2232396.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.	2232396.cif 2232396.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232396.cif 2232396.hkl
31053	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232396 via cif-deposit CGI script.	2232396.cif