Crystallography Open Database

Information card for entry 2236027

Preview

Coordinates	2236027.cif
Structure factors	2236027.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[tetraaquacopper(II)]-μ-pyrazine-2-carboxamide- κ^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-κ<i>O</i>)copper(II)]- μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
Formula	C5 H9 Cu N3 O7 S
Calculated formula	C5 H9 Cu N3 O7 S
SMILES	[Cu]12([n]3cc[n]([Cu]([OH2])([OH2])([n]4cc[n]5[Cu]6([O]=C(c5c4)N)(OS(=O)(=O)[O-])([n]4cc[n]cc4C(N)=[O]6)OS(=O)(=O)[O-])([OH2])[OH2])cc3C(N)=[O]1)(OS(=O)(=O)[O-])([n]1cc[n]([Cu]([OH2])([OH2])([OH2])[OH2])cc1C(N)=[O]2)OS(=O)(=O)[O-]
Title of publication	<i>catena</i>-Poly[[tetraaquacopper(II)]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-κ<i>O</i>)copper(II)]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
Authors of publication	Shirvan, Sadif A.; Haydari Dezfuli, Sara
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	8
Pages of publication	m1082 - m1083
a	11.2699 ± 0.0012 Å
b	7.3799 ± 0.0007 Å
c	11.8669 ± 0.0015 Å
α	90°
β	95.267 ± 0.009°
γ	90°
Cell volume	982.81 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
181282 (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 2/23/60.	2236027.cif 2236027.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.	2236027.cif 2236027.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236027.cif 2236027.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.	2236027.cif 2236027.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2236027.cif 2236027.hkl
66115	2012-09-06	cif/ Adding structures of 2236027 via cif-deposit CGI script.	2236027.cif