Crystallography Open Database

Information card for entry 4331544

Preview

Coordinates	4331544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H32 Ba3 N2 O19 P4
Calculated formula	C4 H8 Ba3 N2 O19 P4
SMILES	C([NH2+]CP(=O)([O-])[O-])P(=O)([O-])[O-].O.O.O.[Ba+2].[Ba+2].O.C([NH2+]CP(=O)([O-])[O-])P(=O)([O-])[O-].[Ba+2].O.O.O
Title of publication	Synthesis and Characterization of the Open-Framework Barium Bisphosphonate [Ba3(O3PCH2NH2CH2PO3)2(H2O)4]·3H2O
Authors of publication	Bauer, Sebastian; Müller, Helen; Bein, Thomas; Stock, Norbert
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	25
Pages of publication	9464 - 9470
a	23.287 ± 0.002 Å
b	13.5995 ± 0.0007 Å
c	7.1862 ± 0.0006 Å
α	90°
β	98.732 ± 0.01°
γ	90°
Cell volume	2249.4 ± 0.3 Å³
Cell temperature	200 ± 3 K
Ambient diffraction temperature	200 ± 3 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331544.cif
97694	2014-01-29	cif/ Adding structures of 4331544 via cif-deposit CGI script.	4331544.cif