Crystallography Open Database

Information card for entry 4512230

Preview

Coordinates	4512230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H92 Cl4 Cu4 N12 O32
Calculated formula	C66 H92 Cl4 Cu4 N12 O32
Title of publication	Effect of Spacer Atoms in the Dicarboxylate Linkers on the Formation of Coordination Architectures—Molecular Rectangles vs 1D Coordination Polymers: Synthesis, Crystal Structures, Vapor/Gas Adsorption Studies, and Magnetic Properties
Authors of publication	Khullar, Sadhika; Mandal, Sanjay K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6433
a	15.5935 ± 0.0009 Å
b	20.9498 ± 0.0013 Å
c	24.3944 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	7969.2 ± 0.8 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.173
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512230.cif
131331	2015-02-07	cif/ Updating files of 4512230, 4512231, 4512232 Original log message: Adding full bibliography for 4512230--4512232.cif.	4512230.cif
126249	2014-11-05	cif/ Adding structures of 4512230, 4512231, 4512232 via cif-deposit CGI script.	4512230.cif