Crystallography Open Database

Information card for entry 4506937

Preview

Coordinates	4506937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H55 Cu3 N12 O11 P4
Calculated formula	C29 H55 Cu3 N12 O11 P4
Title of publication	Unique Mixed-Valence Cu(I)/Cu(II) Coordination Polymer with New Topology of Bitubular 1D Chains Driven by 1,3,5-Triaza-7-phosphaadamantane (PTA)
Authors of publication	Smoleński, Piotr; Kłak, Julia; Nesterov, Dmytro S.; Kirillov, Alexander M.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	5852
a	12.1664 ± 0.0004 Å
b	13.0392 ± 0.0005 Å
c	13.1697 ± 0.0005 Å
α	93.064 ± 0.003°
β	107.195 ± 0.003°
γ	96.601 ± 0.003°
Cell volume	1974.2 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0738
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506937.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506937.cif
71898	2013-01-21	cif/ Adding structures of 4506937 via cif-deposit CGI script.	4506937.cif