Crystallography Open Database

Information card for entry 4501117

Preview

Coordinates	4501117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H69 Cu2 N21 O19.5 S4
Calculated formula	C56 H64 Cu2 N21 O19.5 S4
Title of publication	Two Unusual 3D Copper(II) Coordination Polymers Constructed by p-Sulfonated Calixarenes and Bis(triazolyl) Ligands
Authors of publication	Chen, Chun; Ma, Jian-Fang; Liu, Bo; Yang, Jin; Liu, Ying-Ying
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4491
a	20.6238 ± 0.0006 Å
b	16.4559 ± 0.0003 Å
c	21.8274 ± 0.0006 Å
α	90°
β	112.992 ± 0.003°
γ	90°
Cell volume	6819.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.076
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	0.823
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501117.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501117.cif
34759	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501117, 4501118 via cif-deposit CGI script.	4501117.cif