Crystallography Open Database

Information card for entry 2018372

2018371 << 2018372 >> 2018373

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Structure parameters

Chemical name	Poly[aqua[μ~3~-(pyridin-1-ium-3,5-diyl)diphosphonato- κ^3^<i>O</i>:<i>O</i>':<i>O</i>''][μ~2~-(pyridin-1-ium-3,5- diyl)diphosphonato-κ^2^<i>O</i>:<i>O</i>']calcium(II)]
Formula	C10 H14 Ca N2 O13 P4
Calculated formula	C10 H14 Ca N2 O13 P4
SMILES	[Ca][OH2].[O-]P(=O)(O)c4c[nH+]cc(P(=O)([O-])O)c4.O=P([O-])(O)c1c[nH+]cc(P(=O)([O-])O)c1
Title of publication	Poly[aqua[μ~3~-(pyridin-1-ium-3,5-diyl)diphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''][μ~2~-(pyridin-1-ium-3,5-diyl)diphosphonato-κ^2^<i>O</i>:<i>O</i>']calcium(II)]
Authors of publication	Wilk, Magdalena; Janczak, Jan; Videnova-Adrabinska, Veneta
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m41 - m44
a	12.296 ± 0.002 Å
b	13.054 ± 0.003 Å
c	12.308 ± 0.003 Å
α	90°
β	101.33 ± 0.01°
γ	90°
Cell volume	1937.1 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1133
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
180852 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83.	2018372.cif 2018372.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018372.cif 2018372.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018372.cif 2018372.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.	2018372.cif 2018372.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018372.cif 2018372.hkl
38243	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2018372 via cif-deposit CGI script.	2018372.cif