Crystallography Open Database

Information card for entry 2233138

Preview

Coordinates	2233138.cif
Structure factors	2233138.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[{μ~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato- κ^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)] dihydrate]
Formula	C8 H16 Cu N2 O8 P2
Calculated formula	C8 H16 Cu N2 O8 P2
SMILES	[Cu]1234[N](Cc5ccncc5)(CP(O)(O1)=[O][Cu]15[N](Cc6cc[n](cc6)[Cu]678[O]=P9(C[N]%10([Cu](O9)(OP(=O)(C%10)O)[O]=P(C[N]6(Cc6ccncc6)CP(=O)(O8)O)(O)O7)Cc6cc[n]4cc6)O)(CP(O)(O1)=[O]3)CP(=O)(O5)O)CP(=O)(O2)O.O.O.O.O.O.O.O.O
Title of publication	Poly[[{μ~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-κ^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)] dihydrate]
Authors of publication	Zhang, Shi-Yong; Zhou, Zhong-Gao; Wang, Ke-Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	m38 - m39
a	8.925 ± 0.0003 Å
b	9 ± 0.0003 Å
c	10.5066 ± 0.0003 Å
α	75.648 ± 0.002°
β	67.124 ± 0.002°
γ	67.126 ± 0.002°
Cell volume	711.75 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0723
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
181253 (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 2/23/31.	2233138.cif 2233138.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.	2233138.cif 2233138.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233138.cif 2233138.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.	2233138.cif 2233138.hkl
34292	2012-02-14	hkl/ Adding Fobs data for the recently deposited IUCr structures.	2233138.cif 2233138.hkl
32195	2012-02-08	../uploads/cif-deposit/cod/cif Adding structures of 2233138 via cif-deposit CGI script.	2233138.cif