Crystallography Open Database

Information card for entry 4500531

Preview

Coordinates	4500531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 Ca Li O6 P
Calculated formula	C2 Ca Li O6 P
Title of publication	Common Structural Features in Calcium Hydroxyphosphonoacetates. A High-Throughput Screening
Authors of publication	Colodrero, Rosario M. P.; Cabeza, Aurelio; Olivera-Pastor, Pascual; Papadaki, Maria; Rius, Jordi; Choquesillo-Lazarte, Duane; García-Ruiz, Juan M.; Demadis, Konstantinos D.; Aranda, Miguel A. G.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1713
a	10.11879 ± 0.00025 Å
b	8.5936 ± 0.00019 Å
c	6.07574 ± 0.00016 Å
α	90°
β	92.4396 ± 0.0016°
γ	90°
Cell volume	527.85 ± 0.02 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
RFsqd	0.08546
Goodness-of-fit parameter for all reflections	1.48
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179536 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500531.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500531.cif
34533	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500529, 4500530, 4500531, 4500532 via cif-deposit CGI script.	4500531.cif