Crystallography Open Database

Information card for entry 2228967

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Structure parameters

Chemical name	Bis(2-amino-6-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) octahydrate
Formula	C24 H42 Co N8 O18
Calculated formula	C24 H42 Co N8 O18
SMILES	c1(ncc[n]2[Co]3([n]4c(c(ncc4)C(=O)[O-])C(=O)O3)([OH2])([OH2])OC(=O)c12)C(=O)[O-].c1c(C)[nH+]c(cc1)N.O.O.O.O.c1(cccc(C)[nH+]1)N.O.O.O.O
Title of publication	Bis(2-amino-6-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) octahydrate
Authors of publication	Eshtiagh-Hosseini, Hossein; Alfi, Nafiseh; Mirzaei, Masoud; Fanwick, Philip E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	m266 - m267
a	6.857 ± 0.0004 Å
b	10.2348 ± 0.0005 Å
c	13.6403 ± 0.001 Å
α	109.604 ± 0.004°
β	90.424 ± 0.005°
γ	105.524 ± 0.004°
Cell volume	863.89 ± 0.1 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 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	0.03
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CU-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181210 (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 2/22/89.	2228967.cif 2228967.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2228967.cif 2228967.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228967.cif 2228967.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.	2228967.cif 2228967.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228967.cif 2228967.hkl
14261	2011-03-09	Adding the Fobs data for the recenty deposited IUCr structrures.	2228967.cif 2228967.hkl
11985	2011-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2228967 via cif-deposit CGI script.	2228967.cif