Crystallography Open Database

Information card for entry 2227896

Preview

Coordinates	2227896.cif
Structure factors	2227896.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine- κ^6^<i>N</i>^6^,<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^] bis[diaqua(dihydrogen <i>m</i>-phenylenediphosphonato-κ<i>O</i>)nickel(II)] dihydrate
Formula	C36 H40 N6 Ni2 O18 P4
Calculated formula	C36 H40 N6 Ni2 O18 P4
SMILES	c1cccc2[n]1[Ni]1([n]3c2c2[n]4c(c3c3[n]1cccc3)c1[n](cccc1)[Ni]4([n]1c2cccc1)(OP(=O)(c1cc(ccc1)P(=O)([O-])O)O)([OH2])[OH2])([OH2])([OH2])OP(=O)(c1cc(ccc1)P(=O)(O)[O-])O.O.O
Title of publication	[μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine-κ^6^<i>N</i>^6^,<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^]bis[diaqua(dihydrogen <i>m</i>-phenylenediphosphonato-κ<i>O</i>)nickel(II)] dihydrate
Authors of publication	DeBurgomaster, Paul; Zubieta, Jon
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1424 - m1425
a	7.9702 ± 0.0006 Å
b	10.0785 ± 0.0008 Å
c	14.096 ± 0.0012 Å
α	85.386 ± 0.002°
β	81.707 ± 0.001°
γ	69.364 ± 0.001°
Cell volume	1048.03 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.322
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
181199 (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 2/22/78.	2227896.cif 2227896.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.	2227896.cif 2227896.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227896.cif 2227896.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.	2227896.cif 2227896.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227896.cif 2227896.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227896.cif 2227896.hkl
4933	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227896 via cif-deposit CGI script.	2227896.cif