Crystallography Open Database

Information card for entry 2227644

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Structure parameters

Chemical name	Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)cobalt(II)
Formula	C34 H40 Br2 Co N4 O8
Calculated formula	C34 H40 Br2 Co N4 O8
SMILES	c1(c(cccc1)Br)C(=O)O[Co]([OH2])([n]1cc(ccc1)C(=O)N(CC)CC)([n]1cc(ccc1)C(=O)N(CC)CC)(OC(=O)c1c(cccc1)Br)[OH2]
Title of publication	Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)cobalt(II)
Authors of publication	Hökelek, Tuncer; Saka, Güner; Tercan, Barış; Öztürkkan, Füreya Elif; Necefoğlu, Hacali
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	9
Pages of publication	m1132 - m1133
a	13.0106 ± 0.0002 Å
b	10.3513 ± 0.0002 Å
c	14.958 ± 0.0003 Å
α	90°
β	114.311 ± 0.001°
γ	90°
Cell volume	1835.86 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
181197 (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 2/22/76.	2227644.cif 2227644.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.	2227644.cif 2227644.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227644.cif 2227644.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.	2227644.cif 2227644.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227644.cif 2227644.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227644.cif 2227644.hkl
4681	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227644 via cif-deposit CGI script.	2227644.cif