Crystallography Open Database

Information card for entry 4331834

Preview

Coordinates	4331834.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C16 H38 Cl2 Cu2 N4 O12
Calculated formula	C16 H38 Cl2 Cu2 N4 O12
SMILES	C[O]1[Cu]2([NH2][C@@H]3C[C@@H](CC(C3)OC)[NH2]2)([O](C)[Cu]21(OCl(=O)(=O)=O)[NH2][C@@H]1C[C@@H](CC(C1)OC)[NH2]2)OCl(=O)(=O)=O
Title of publication	Controlling Aggregation of Copper(II)-Based Coordination Compounds: From Mononuclear to Dinuclear, Tetranuclear, and Polymeric Copper Complexes
Authors of publication	Fielden, John; Sprott, Joanna; Long, De-Liang; Kögerler, Paul; Cronin, Leroy
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2886 - 2895
a	11.3227 ± 0.0003 Å
b	10.1481 ± 0.0005 Å
c	12.398 ± 0.0006 Å
α	90°
β	110.665 ± 0.003°
γ	90°
Cell volume	1332.92 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331834.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4331834.cif
97930	2014-01-29	cif/ Adding structures of 4331832, 4331833, 4331834, 4331835, 4331836, 4331837, 4331838 via cif-deposit CGI script.	4331834.cif