Crystallography Open Database

Information card for entry 4322719

Preview

Coordinates	4322719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H44 Cl2 Cu N6 O9
Calculated formula	C14 H44 Cl2 Cu N6 O9
SMILES	[Cu]123([NH]4[C@H](/C(=N/O)[C@@H]([NH]1CC[NH]2[C@@H](C(=N\O)\[C@H]([NH]3CC4)C)C)C)C)Cl.O.O.O.O.O.O.O.[Cl-]
Title of publication	New Stereoselective Routes to Macrocyclic Ligands
Authors of publication	Paul V. Bernhardt; Philip C. Sharpe
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	1629 - 1636
a	10.8441 ± 0.0005 Å
b	11.6632 ± 0.0009 Å
c	11.8723 ± 0.0009 Å
α	113.634 ± 0.007°
β	95.744 ± 0.005°
γ	94.851 ± 0.005°
Cell volume	1355.85 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0492
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
179330 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/27.	4322719.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322719.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322719.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322719.cif
21606	2011-06-24	../uploads/cif-deposit/cod/cif Adding structures of 4322719 via cif-deposit CGI script.	4322719.cif