Crystallography Open Database

Information card for entry 4314124

Preview

Coordinates	4314124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Cu N10 O16 P2
Calculated formula	C36 H46 Cu N10 O16 P2
SMILES	C1C[NH]2CC[NH]3CC[NH]1[Cu]1423[NH]2CC[NH]1CC[NH]4CC2.c1(ccc(cc1)N(=O)=O)OP(=O)(Oc1ccc(N(=O)=O)cc1)[O-].c1(ccc(N(=O)=O)cc1)OP(=O)(Oc1ccc(N(=O)=O)cc1)[O-]
Title of publication	Macrocyclic Copper(II) and Zinc(II) Complexes Incorporating Phosphate Esters
Authors of publication	Fiona H. Fry; Paul Jensen; Christopher M. Kepert; Leone Spiccia
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5637 - 5644
a	24.7105 ± 0.0005 Å
b	12.8627 ± 0.0003 Å
c	14.0079 ± 0.0003 Å
α	90°
β	106.6 ± 0.001°
γ	90°
Cell volume	4266.76 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179211 (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 4/31/41.	4314124.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314124.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314124.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314124.cif
7196	2011-01-14	../uploads/cif-deposit/cod/cif Adding structures of 4314124 via cif-deposit CGI script.	4314124.cif