Crystallography Open Database

Information card for entry 4511886

Preview

Coordinates	4511886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 Ba3.5 N2 O22 P4
Calculated formula	C8 H23 Ba3.5 N2 O22 P4
Title of publication	Structural Systematics and Topological Analysis of Coordination Polymers with Divalent Metals and a Glycine-Derived Tripodal Phosphonocarboxylate
Authors of publication	Demadis, Konstantinos D.; Armakola, Eirini; Papathanasiou, Konstantinos E.; Mezei, Gellert; Kirillov, Alexander M.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5234
a	9.3466 ± 0.0002 Å
b	12.7982 ± 0.0003 Å
c	13.2133 ± 0.0003 Å
α	67.255 ± 0.001°
β	74.391 ± 0.001°
γ	86.595 ± 0.001°
Cell volume	1402.13 ± 0.06 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	0.0329
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511886.cif
124638	2014-10-06	cif/ Updating files of 4511884, 4511885, 4511886, 4511887 Original log message: Adding full bibliography for 4511884--4511887.cif.	4511886.cif
122531	2014-08-27	cif/ Adding structures of 4511886 via cif-deposit CGI script.	4511886.cif