Crystallography Open Database

Information card for entry 2240762

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Structure parameters

Chemical name	<i>catena</i>-poly[[aqua-μ~3~-<i>L</i>-proline-tetra-μ~2~-<i>L</i>-proline-dicalcium] tetraiodide 1.7-hydrate]
Formula	C25 H50.41 Ca2 I4 N5 O12.71
Calculated formula	C25 H50.414 Ca2 I4 N5 O12.707
Title of publication	Crystal structures of coordination polymers from CaI~2~ and proline
Authors of publication	Lamberts, Kevin; Englert, Ulli
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	675 - 680
a	11.5276 ± 0.0009 Å
b	12.7878 ± 0.001 Å
c	28.285 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4169.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240762.cif 2240762.hkl
137296	2015-05-24	cif/ hkl/ Adding structures of 2240762, 2240763 via cif-deposit CGI script.	2240762.cif 2240762.hkl