Crystallography Open Database

Information card for entry 4323624

Preview

Coordinates	4323624.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3]-pseudorotaxane complex
Formula	C102 H94 Cu2 F12 N9 O14 P2
Calculated formula	C102 H94 Cu2 F12 N9 O14 P2
SMILES	[Cu]12([n]3c(c4ccccc4)cccc3c3[n]1[n]1[Cu]4([n]5c(c1cc3)cccc5c1ccccc1)[n]1c3c5ccc(cc5)OCCOCCOCCOCCOCCOc5ccc(c6[n]4c4c1c(cc3)ccc4cc6)cc5)[n]1c3c4ccc(cc4)OCCOCCOCCOCCOCCOc4ccc(c5[n]2c2c1c(cc3)ccc2cc5)cc4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1(ccccc1)C.N(=O)(=O)C
Title of publication	Multicomponent Self-Assembly: Generation of Rigid-Rack Multimetallic Pseudorotaxanes
Authors of publication	Hanadi Sleiman; Paul N. W. Baxter; Jean-Marie Lehn; Karri Airola; Kari Rissanen
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4734 - 4742
a	13.199 ± 0.002 Å
b	25.264 ± 0.001 Å
c	31.072 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10361 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1527
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for all reflections	0.278
Weighted residual factors for significantly intense reflections	0.2422
Goodness-of-fit parameter for all reflections	1.759
Goodness-of-fit parameter for significantly intense reflections	1.982
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
179339 (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 4/32/36.	4323624.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.	4323624.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 {}'	4323624.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323624.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323624.cif
23872	2011-08-11	../uploads/cif-deposit/cod/cif Adding structures of 4323624 via cif-deposit CGI script.	4323624.cif