Crystallography Open Database

Information card for entry 4512112

Preview

Coordinates	4512112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 Cu2 N8 O16
Calculated formula	C26 H26 Cu2 N8 O16
Title of publication	Pressure-Dependent Pseudo-Polymorphism of Polymeric {[Cu2(TBA)]·2H2O}nand Dinuclear [Cu2(TBA)(H2O)2]·2H2O Complexes Based on in Situ Tetramerization of DMBA
Authors of publication	Li, Zhuo; Wang, Yu-Fang; Liu, Bin; Zheng, Tian-Yu; Zhang, Shi-Chao; Zhao, Jian-She
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5640
a	16.8803 ± 0.0019 Å
b	9.7363 ± 0.0011 Å
c	18.993 ± 0.002 Å
α	90°
β	102.645 ± 0.002°
γ	90°
Cell volume	3045.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179668 (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 4/51/21.	4512112.cif
126841	2014-11-11	cif/ Updating files of 4512112, 4512113 Original log message: Adding full bibliography for 4512112--4512113.cif.	4512112.cif
125138	2014-10-09	cif/ Adding structures of 4512112 via cif-deposit CGI script.	4512112.cif