Crystallography Open Database

Information card for entry 4503230

Preview

Coordinates	4503230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 Ba N O12
Calculated formula	C27 H24 Ba N O12
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	10.053 ± 0.005 Å
b	11.411 ± 0.004 Å
c	13.223 ± 0.005 Å
α	67.482 ± 0.003°
β	80.635 ± 0.005°
γ	86.437 ± 0.005°
Cell volume	1382.6 ± 1 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 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	0.1426
Residual factor for significantly intense reflections	0.093
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.2187
Goodness-of-fit parameter for all reflections included in the refinement	1.321
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.	4503230.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503230.cif
41427	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503228, 4503229, 4503230 via cif-deposit CGI script.	4503230.cif