Crystallography Open Database

Information card for entry 4312189

Preview

Coordinates	4312189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96.5 H101 Cl17 Cu2 F12 Fe2 N8 P2
Calculated formula	C88 H84 Cu2 F12 Fe2 N8 P2
SMILES	[Cu]123[n]4c([c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[c]5([cH]%10[cH]%11[cH]%12[cH]%135)c5[n]6[Cu]7([n]8c(c6ccc5)ccc5c8C[C@@H]6C[C@H]5C6(C)C)[n]5c([c]68[cH]9[Fe]%10%11%12%13%14%156([c]6([cH]%10[cH]%11[cH]%12[cH]%136)c6[n]2c(ccc6)c2[n]3c3c(cc2)[C@H]2C[C@@H](C3)C2(C)C)[cH]8[cH]%14[cH]9%15)cccc5c2[n]7c3c(cc2)[C@H]2C[C@@H](C3)C2(C)C)cccc4c2[n]1c1c(cc2)[C@H]2C[C@@H](C1)C2(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Chiral Induction in Self-Assembled Helicates: CHIRAGEN Type Ligands with Ferrocene Bridging Units
Authors of publication	Boris Quinodoz; Gaël Labat; Helen Stoeckli-Evans; Alex von Zelewsky
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7994 - 8004
a	16.1399 ± 0.0006 Å
b	19.5241 ± 0.0007 Å
c	33.5507 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	10572.4 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
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	0.1053
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2192
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4312189.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4312189.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 {}'	4312189.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312189.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312189.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' ) &	4312189.cif
3694	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312189 via cif-deposit CGI script.	4312189.cif