Crystallography Open Database

Information card for entry 4503228

Preview

Coordinates	4503228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 Ca N O16
Calculated formula	C27 H31 Ca N O16
Title of publication	Variation of Structures of Coordination Polymers of Ca(II), Sr(II), and Ba(II) with a Tripodal Ligand: Synthesis, Structural, and Gas Adsorption Studies
Authors of publication	Neogi, Subhadip; Navarro, Jorge A. R.; Bharadwaj, Parimal K.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1554
a	10.9 ± 0.005 Å
b	12.738 ± 0.005 Å
c	12.821 ± 0.005 Å
α	104.64 ± 0.05°
β	114.11 ± 0.05°
γ	94.68 ± 0.05°
Cell volume	1537.3 ± 1.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179563 (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 4/50/32.	4503228.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503228.cif
41427	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503228, 4503229, 4503230 via cif-deposit CGI script.	4503228.cif