Crystallography Open Database

Information card for entry 7026398

Preview

Coordinates	7026398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H64 Ca Cd2 N2 O16
Calculated formula	C52 H64 Ca Cd2 N2 O16
Title of publication	Syntheses, topological analyses, and NLO-active properties of new Cd(II)/M(II) (M = Ca, Sr) metal-organic frameworks based on R-isophthalic acids (R = H, OH, and t-Bu).
Authors of publication	Lin, Jian-Di; Wu, Shu-Ting; Li, Zhi-Hua; Du, Shao-Wu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	44
Pages of publication	10719 - 10728
a	19.8227 ± 0.0006 Å
b	19.8227 ± 0.0006 Å
c	9.9593 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3913.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	83
Hermann-Mauguin space group symbol	P 4/m
Hall space group symbol	-P 4
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179969 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/63.	7026398.cif
93487	2014-01-13	cif/ Adding structures of 7026395, 7026396, 7026397, 7026398 via cif-deposit CGI script.	7026398.cif