Crystallography Open Database

Information card for entry 4511400

Preview

Coordinates	4511400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H58 N6 O38 S8 Zn7
Calculated formula	C66 H58 N6 O38 S8 Zn7
Title of publication	Organic Cation Templated Synthesis of Three Zinc‒2,5-Thiophenedicarboxylate Frameworks for Selective Gas Sorption
Authors of publication	He, Yan-Ping; Tan, Yan-Xi; Zhang, Jian
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3493
a	15.5168 ± 0.0007 Å
b	16.779 ± 0.0008 Å
c	18.7394 ± 0.0011 Å
α	94.142 ± 0.004°
β	113.527 ± 0.005°
γ	110.215 ± 0.004°
Cell volume	4070.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
179661 (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 4/51/14.	4511400.cif
119035	2014-07-05	cif/ Updating files of 4511398, 4511399, 4511400 Original log message: Adding full bibliography for 4511398--4511400.cif.	4511400.cif
117877	2014-06-19	cif/ Adding structures of 4511398, 4511399, 4511400 via cif-deposit CGI script.	4511400.cif