Crystallography Open Database

Information card for entry 4320920

4320919 << 4320920 >> 4320921

Preview

Coordinates	4320920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 Cl2 Cu N5 O6
Calculated formula	C27 H39 Cl2 Cu N5 O6
SMILES	[Cu]123(Cl)[N]45CC6(N([C@@H]5c5ccc(cc5)C(=O)O)[C@H]([N]1(C6)CC[NH]2CCC[NH]3CC4)c1ccc(cc1)C(=O)O)C.[Cl-].O.O
Title of publication	Structurally Reinforced Tetraazamacrocyclic Complexes
Authors of publication	Paul V. Bernhardt; Philip C. Sharpe
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2020 - 2025
a	15.159 ± 0.005 Å
b	10.645 ± 0.001 Å
c	19.094 ± 0.006 Å
α	90°
β	93.78 ± 0.01°
γ	90°
Cell volume	3074.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
179312 (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 4/32/09.	4320920.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.	4320920.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320920.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320920.cif
18242	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320920 via cif-deposit CGI script.	4320920.cif