Crystallography Open Database

Information card for entry 4121587

Preview

Coordinates	4121587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Ca2 O28 P3
Calculated formula	C24 H31 Ca2 O28 P3
Title of publication	Guest Molecule-Responsive Functional Calcium Phosphonate Frameworks for Tuned Proton Conductivity.
Authors of publication	Bazaga-García, Montse; Colodrero, Rosario M. P.; Papadaki, Maria; Garczarek, Piotr; Zoń, Jerzy; Olivera-Pastor, Pascual; Losilla, Enrique R.; León-Reina, Laura; Aranda, Miguel A. G.; Choquesillo-Lazarte, Duane; Demadis, Konstantinos D.; Cabeza, Aurelio
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	15
Pages of publication	5731
a	23.112 ± 0.004 Å
b	6.9534 ± 0.0013 Å
c	22.638 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3638.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121587.cif
110334	2014-04-18	cif/ Updating files of 4121587, 4121588 Original log message: Adding full bibliography for 4121587--4121588.cif.	4121587.cif
108879	2014-04-03	cif/ Adding structures of 4121587, 4121588 via cif-deposit CGI script.	4121587.cif