Crystallography Open Database

Information card for entry 2234852

Preview

Coordinates	2234852.cif
Structure factors	2234852.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[aqua(pyrazine-2-carboxamide- κ^2^<i>N</i>^1^,<i>O</i>)zinc]-μ-pyrazine-2-carboxamide- κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^] dinitrate]
Formula	C10 H12 N8 O9 Zn
Calculated formula	C10 H12 N8 O9 Zn
SMILES	[Zn]12([n]3ccncc3C(N)=[O]1)([n]1ccncc1C(N)=[O]2)([OH2])[n]1cc[n]2[Zn]3([n]4ccncc4C(N)=[O]3)([O]=C(c2c1)N)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	<i>catena</i>-Poly[[[aqua(pyrazine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)zinc]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^] dinitrate]
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	5
Pages of publication	m627 - m628
a	10.4889 ± 0.0011 Å
b	15.7477 ± 0.0016 Å
c	9.9332 ± 0.001 Å
α	90°
β	97.664 ± 0.008°
γ	90°
Cell volume	1626.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1293
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
181270 (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 2/23/48.	2234852.cif 2234852.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.	2234852.cif 2234852.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234852.cif 2234852.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.	2234852.cif 2234852.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234852.cif 2234852.hkl
60358	2012-06-14	cif/ Adding structures of 2234852 via cif-deposit CGI script.	2234852.cif