Crystallography Open Database

Information card for entry 4501118

Preview

Coordinates	4501118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H123 Cu5 N30 O47.5 S8
Calculated formula	C96 H72 Cu5 N30 O47.5 S8
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	13.6903 ± 0.0012 Å
b	13.2671 ± 0.0012 Å
c	37.029 ± 0.003 Å
α	90°
β	99.371 ± 0.002°
γ	90°
Cell volume	6635.8 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4501118.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501118.cif
34759	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501117, 4501118 via cif-deposit CGI script.	4501118.cif