Crystallography Open Database

Information card for entry 4313596

Preview

Coordinates	4313596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H108 Br2 N4 Ni O13
Calculated formula	C77 H108 Br2 N4 Ni O13
Title of publication	A New Ligand System Based on a Bipyridine-Functionalized Calix[4]arene Backbone Leading to Mono- and Bimetallic Complexes
Authors of publication	Reto Dorta; Linda J. W. Shimon; Haim Rozenberg; Yehoshoa Ben-David; David Milstein
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3160 - 3167
a	11.8697 ± 0.0002 Å
b	15.3304 ± 0.0004 Å
c	22.4468 ± 0.0006 Å
α	87.0709 ± 0.0013°
β	87.6042 ± 0.0016°
γ	74.6153 ± 0.0015°
Cell volume	3931.38 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0623
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179196 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35.	4313596.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313596.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313596.cif
6665	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313596 via cif-deposit CGI script.	4313596.cif